[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C16H23ClN5O7P — CID 154988330

IUPAC[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1OC(n2cnc3c(N4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23ClN5O7P/c17-16-19-13(21-4-2-1-3-5-21)10-14(20-16)22(7-18-10)15-12(24)11(23)9(29-15)6-28-8-30(25,26)27/h7,9,11-12,15,23-24H,1-6,8H2,(H2,25,26,27)/t9-,11-,12-,15?/m1/s1
InChIKeyMITPPFXBNCXNJV-FJFSNTMWSA-N
MW463.82 g/mol
LogP0.24
Rot. Bonds6

About [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 154988330) has the molecular formula C16H23ClN5O7P and a molecular weight of 463.82 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID154988330
Molecular FormulaC16H23ClN5O7P
Molecular Weight463.82 g/mol
Exact Mass463.10
IUPAC Name[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1OC(n2cnc3c(N4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23ClN5O7P/c17-16-19-13(21-4-2-1-3-5-21)10-14(20-16)22(7-18-10)15-12(24)11(23)9(29-15)6-28-8-30(25,26)27/h7,9,11-12,15,23-24H,1-6,8H2,(H2,25,26,27)/t9-,11-,12-,15?/m1/s1
InChIKeyMITPPFXBNCXNJV-FJFSNTMWSA-N
XLogP0.24
TPSA163.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.82
LogP ≤ 50.24
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,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-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
CID 146472908
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452
[[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153461342
[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 158104359
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458
(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
[[(2R,3R,5R)-5-[2-chloro-6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153461316
[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
CID 161451576
2-amino-4-[[(2S,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 24947763

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 154988330) is [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1OC(n2cnc3c(N4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is MITPPFXBNCXNJV-FJFSNTMWSA-N. The full InChI is InChI=1S/C16H23ClN5O7P/c17-16-19-13(21-4-2-1-3-5-21)10-14(20-16)22(7-18-10)15-12(24)11(23)9(29-15)6-28-8-30(25,26)27/h7,9,11-12,15,23-24H,1-6,8H2,(H2,25,26,27)/t9-,11-,12-,15?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 463.82 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 154988330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).