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Molecule
Deoxyadenosine Triphosphate
CAS: 1927-31-7 · C10H16N5O12P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1927-31-7
- Molecular Formula
- C10H16N5O12P3
- Molecular Mass
- 491.18 g/mol
Identifiers
CAS Registry Number
1927-31-7
SMILES
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChI Key
SUYVUBYJARFZHO-RRKCRQDMSA-N
InChI
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
Names and Synonyms
- Deoxyadenosine Triphosphate Common Name
- Adenosine 5′-(tetrahydrogen triphosphate), 2′-deoxy- Synonym
- Adenosine, 2′-deoxy-, 5′-(tetrahydrogen triphosphate) Synonym
- Adenosine, 2′-deoxy-, 5′-triphosphate Synonym
- 2′-Deoxyadenosine 5′-(tetrahydrogen triphosphate) Synonym
- 2′-Deoxyadenosine 5′-triphosphate Synonym
- dATP Synonym
- Deoxyadenosine 5′-triphosphate Synonym
- Deoxy-ATP Synonym
- 2′-Deoxy-ATP Synonym
- Deoxyadenosine triphosphate Synonym
- 2′-Deoxyadenosine triphosphate Synonym
- 5′-DATP Synonym
- 2′-Deoxy-5′-ATP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 491.18 g/mol | CAS Common Chemistry |
| 491.1830000000001 g/mol | RDKit | |
| 491.183 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deoxyadenosine_triphosphate | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N | CAS Common Chemistry |
| Name | dATP | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 258.8999999999999 Ų | RDKit |
| 258.9 Ų | RDKit | |
| LogP | -0.5998000000000002 | RDKit |
| -0.5998 | RDKit | |
| Molar Refractivity | 94.08590000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 491.00083084199974 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 491.18 g/mol. Edit any field — others recompute live.
