[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate

C11H16N5O6P — CID 15954478

IUPAC[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2C1CC(COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(8(17)9(6)18)2-22-23(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5?,6?,8-,9+/m1/s1
InChIKeyZLHJFTIXCUYZSQ-MOJGERESSA-N
MW345.25 g/mol
LogP-1.20
Rot. Bonds4

About [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate

[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate (PubChem CID 15954478) has the molecular formula C11H16N5O6P and a molecular weight of 345.25 g/mol. Its IUPAC name is [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
PubChem CID15954478
Molecular FormulaC11H16N5O6P
Molecular Weight345.25 g/mol
Exact Mass345.08
IUPAC Name[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2C1CC(COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(8(17)9(6)18)2-22-23(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5?,6?,8-,9+/m1/s1
InChIKeyZLHJFTIXCUYZSQ-MOJGERESSA-N
XLogP-1.20
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
CID 145459094
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589599
CID 131880854
CID 131880854
CID 131877550
CID 131877550
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate (CID 15954478) is [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate is Nc1ncnc2c1ncn2C1CC(COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate?
The InChIKey is ZLHJFTIXCUYZSQ-MOJGERESSA-N. The full InChI is InChI=1S/C11H16N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(8(17)9(6)18)2-22-23(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5?,6?,8-,9+/m1/s1.
What are the key properties of [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate?
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate has a molecular weight of 345.25 g/mol, XLogP of -1.20, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 15954478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).