[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid

C21H34N5O9P — CID 149270333

IUPAC[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
SMILESCOCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)(COC)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C21H34N5O9P/c1-21(11-33-3,36(29,30)31)34-9-14-16(27)17(28)20(35-14)26-19-13(8-22-26)18(23-12-6-4-5-7-12)24-15(25-19)10-32-2/h8,12,14,16-17,20,27-28H,4-7,9-11H2,1-3H3,(H,23,24,25)(H2,29,30,31)/t14-,16-,17-,20-,21?/m1/s1
InChIKeyXQYHXNQDEXONAA-VDDFMSMVSA-N
MW531.50 g/mol
LogP0.50
Rot. Bonds11

About [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid (PubChem CID 149270333) has the molecular formula C21H34N5O9P and a molecular weight of 531.50 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
PubChem CID149270333
Molecular FormulaC21H34N5O9P
Molecular Weight531.50 g/mol
Exact Mass531.21
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
SMILESCOCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)(COC)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C21H34N5O9P/c1-21(11-33-3,36(29,30)31)34-9-14-16(27)17(28)20(35-14)26-19-13(8-22-26)18(23-12-6-4-5-7-12)24-15(25-19)10-32-2/h8,12,14,16-17,20,27-28H,4-7,9-11H2,1-3H3,(H,23,24,25)(H2,29,30,31)/t14-,16-,17-,20-,21?/m1/s1
InChIKeyXQYHXNQDEXONAA-VDDFMSMVSA-N
XLogP0.50
TPSA190.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid (CID 149270333) is [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid is COCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)(COC)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The InChIKey is XQYHXNQDEXONAA-VDDFMSMVSA-N. The full InChI is InChI=1S/C21H34N5O9P/c1-21(11-33-3,36(29,30)31)34-9-14-16(27)17(28)20(35-14)26-19-13(8-22-26)18(23-12-6-4-5-7-12)24-15(25-19)10-32-2/h8,12,14,16-17,20,27-28H,4-7,9-11H2,1-3H3,(H,23,24,25)(H2,29,30,31)/t14-,16-,17-,20-,21?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid has a molecular weight of 531.50 g/mol, XLogP of 0.50, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 149270333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).