[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid

C10H14N5O5P — CID 137241002

IUPAC[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2C1CNC[C@@H]1OCP(=O)(O)O
InChIInChI=1S/C10H14N5O5P/c16-10-8-9(12-3-13-10)15(4-14-8)6-1-11-2-7(6)20-5-21(17,18)19/h3-4,6-7,11H,1-2,5H2,(H,12,13,16)(H2,17,18,19)/t6?,7-/m0/s1
InChIKeyYFBRPISOXMPUHB-MLWJPKLSSA-N
MW315.23 g/mol
LogP-1.22
Rot. Bonds4

About [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid

[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid (PubChem CID 137241002) has the molecular formula C10H14N5O5P and a molecular weight of 315.23 g/mol. Its IUPAC name is [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
PubChem CID137241002
Molecular FormulaC10H14N5O5P
Molecular Weight315.23 g/mol
Exact Mass315.07
IUPAC Name[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2C1CNC[C@@H]1OCP(=O)(O)O
InChIInChI=1S/C10H14N5O5P/c16-10-8-9(12-3-13-10)15(4-14-8)6-1-11-2-7(6)20-5-21(17,18)19/h3-4,6-7,11H,1-2,5H2,(H,12,13,16)(H2,17,18,19)/t6?,7-/m0/s1
InChIKeyYFBRPISOXMPUHB-MLWJPKLSSA-N
XLogP-1.22
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one
CID 137240969
[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid
CID 137314788
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate
CID 138394062
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
CID 135489906
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 135598563
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphono dihydrogen phosphate
CID 135782737

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid?
The IUPAC name of [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid (CID 137241002) is [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid?
The canonical SMILES for [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid is O=c1[nH]cnc2c1ncn2C1CNC[C@@H]1OCP(=O)(O)O.
What is the InChIKey of [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid?
The InChIKey is YFBRPISOXMPUHB-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H14N5O5P/c16-10-8-9(12-3-13-10)15(4-14-8)6-1-11-2-7(6)20-5-21(17,18)19/h3-4,6-7,11H,1-2,5H2,(H,12,13,16)(H2,17,18,19)/t6?,7-/m0/s1.
What are the key properties of [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid?
[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid has a molecular weight of 315.23 g/mol, XLogP of -1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid is sourced from PubChem (CID 137241002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).