2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate

C11H16N5O7P — CID 123131933

IUPAC2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCOP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N5O7P/c12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)1-2-22-24(19,20)21/h3-5,7-8,11,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyJTJINCWBRVIMHA-IOSLPCCCSA-N
MW361.25 g/mol
LogP-1.47
Rot. Bonds5

About 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate

2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate (PubChem CID 123131933) has the molecular formula C11H16N5O7P and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
PubChem CID123131933
Molecular FormulaC11H16N5O7P
Molecular Weight361.25 g/mol
Exact Mass361.08
IUPAC Name2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCOP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N5O7P/c12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)1-2-22-24(19,20)21/h3-5,7-8,11,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyJTJINCWBRVIMHA-IOSLPCCCSA-N
XLogP-1.47
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
CID 87536739
CID 87536739
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]sulfanylphosphonic acid
CID 87729893
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
ADP monopotassium
CID 86670883

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate (CID 123131933) is 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCOP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate?
The InChIKey is JTJINCWBRVIMHA-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H16N5O7P/c12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)1-2-22-24(19,20)21/h3-5,7-8,11,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate?
2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate has a molecular weight of 361.25 g/mol, XLogP of -1.47, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 123131933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).