[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid

C20H28ClN8O8P — CID 146805676

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(Cc1ncn[nH]1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28ClN8O8P/c21-19-26-16(25-10-3-1-2-4-10)11-6-24-29(17(11)27-19)18-15(32)14(31)12(37-18)7-36-20(8-30,38(33,34)35)5-13-22-9-23-28-13/h6,9-10,12,14-15,18,30-32H,1-5,7-8H2,(H,22,23,28)(H,25,26,27)(H2,33,34,35)/t12-,14-,15-,18-,20?/m1/s1
InChIKeyRYZCOEMEJWMUFO-WXNRVYFKSA-N
MW574.92 g/mol
LogP-0.30
Rot. Bonds10

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 146805676) has the molecular formula C20H28ClN8O8P and a molecular weight of 574.92 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid
PubChem CID146805676
Molecular FormulaC20H28ClN8O8P
Molecular Weight574.92 g/mol
Exact Mass574.15
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(Cc1ncn[nH]1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28ClN8O8P/c21-19-26-16(25-10-3-1-2-4-10)11-6-24-29(17(11)27-19)18-15(32)14(31)12(37-18)7-36-20(8-30,38(33,34)35)5-13-22-9-23-28-13/h6,9-10,12,14-15,18,30-32H,1-5,7-8H2,(H,22,23,28)(H,25,26,27)(H2,33,34,35)/t12-,14-,15-,18-,20?/m1/s1
InChIKeyRYZCOEMEJWMUFO-WXNRVYFKSA-N
XLogP-0.30
TPSA233.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 5-0.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid (CID 146805676) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid is O=P(O)(O)C(CO)(Cc1ncn[nH]1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid?
The InChIKey is RYZCOEMEJWMUFO-WXNRVYFKSA-N. The full InChI is InChI=1S/C20H28ClN8O8P/c21-19-26-16(25-10-3-1-2-4-10)11-6-24-29(17(11)27-19)18-15(32)14(31)12(37-18)7-36-20(8-30,38(33,34)35)5-13-22-9-23-28-13/h6,9-10,12,14-15,18,30-32H,1-5,7-8H2,(H,22,23,28)(H,25,26,27)(H2,33,34,35)/t12-,14-,15-,18-,20?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 574.92 g/mol, XLogP of -0.30, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 146805676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).