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

C21H32N9O9P — CID 153027256

IUPAC[(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILESCOC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(CO)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C21H32N9O9P/c1-37-10-21(40(34,35)36,6-14-26-28-29-27-14)38-9-13-16(32)17(33)20(39-13)30-19-12(7-22-30)18(24-15(8-31)25-19)23-11-4-2-3-5-11/h7,11,13,16-17,20,31-33H,2-6,8-10H2,1H3,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t13-,16-,17-,20-,21+/m1/s1
InChIKeyVDCKKISKBPQIIN-PGBNIQHZSA-N
MW585.52 g/mol
LogP-1.41
Rot. Bonds12

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

[(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 153027256) has the molecular formula C21H32N9O9P and a molecular weight of 585.52 g/mol. Its IUPAC name is [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
PubChem CID153027256
Molecular FormulaC21H32N9O9P
Molecular Weight585.52 g/mol
Exact Mass585.21
IUPAC Name[(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILESCOC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(CO)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C21H32N9O9P/c1-37-10-21(40(34,35)36,6-14-26-28-29-27-14)38-9-13-16(32)17(33)20(39-13)30-19-12(7-22-30)18(24-15(8-31)25-19)23-11-4-2-3-5-11/h7,11,13,16-17,20,31-33H,2-6,8-10H2,1H3,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t13-,16-,17-,20-,21+/m1/s1
InChIKeyVDCKKISKBPQIIN-PGBNIQHZSA-N
XLogP-1.41
TPSA256.00 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 5-1.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The IUPAC name of [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (CID 153027256) is [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.
What is the SMILES notation for [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The canonical SMILES for [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is COC[C@@](Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(CO)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The InChIKey is VDCKKISKBPQIIN-PGBNIQHZSA-N. The full InChI is InChI=1S/C21H32N9O9P/c1-37-10-21(40(34,35)36,6-14-26-28-29-27-14)38-9-13-16(32)17(33)20(39-13)30-19-12(7-22-30)18(24-15(8-31)25-19)23-11-4-2-3-5-11/h7,11,13,16-17,20,31-33H,2-6,8-10H2,1H3,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t13-,16-,17-,20-,21+/m1/s1.
What are the key properties of [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
[(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 585.52 g/mol, XLogP of -1.41, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 153027256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).