[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid

C15H22N5O7P — CID 146472908

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(N4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H22N5O7P/c21-11-9(5-26-8-28(23,24)25)27-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-3-1-2-4-19/h6-7,9,11-12,15,21-22H,1-5,8H2,(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKeySRRRFAPQJLLUJI-SDBHATRESA-N
MW415.34 g/mol
LogP-0.80
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146472908) has the molecular formula C15H22N5O7P and a molecular weight of 415.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146472908
Molecular FormulaC15H22N5O7P
Molecular Weight415.34 g/mol
Exact Mass415.13
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(N4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H22N5O7P/c21-11-9(5-26-8-28(23,24)25)27-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-3-1-2-4-19/h6-7,9,11-12,15,21-22H,1-5,8H2,(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKeySRRRFAPQJLLUJI-SDBHATRESA-N
XLogP-0.80
TPSA163.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472837
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325449
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
CID 146472915
[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 146506625
[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473097
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
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
[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid (CID 146472908) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(N4CCCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is SRRRFAPQJLLUJI-SDBHATRESA-N. The full InChI is InChI=1S/C15H22N5O7P/c21-11-9(5-26-8-28(23,24)25)27-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-3-1-2-4-19/h6-7,9,11-12,15,21-22H,1-5,8H2,(H2,23,24,25)/t9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 415.34 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146472908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).