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

C18H25ClN9O8P — CID 152807843

IUPAC[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILESO=P(O)(O)[C@@](CO)(Cc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H25ClN9O8P/c19-17-22-14(21-8-2-1-3-8)9-5-20-28(15(9)23-17)16-13(31)12(30)10(36-16)6-35-18(7-29,37(32,33)34)4-11-24-26-27-25-11/h5,8,10,12-13,16,29-31H,1-4,6-7H2,(H,21,22,23)(H2,32,33,34)(H,24,25,26,27)/t10-,12-,13-,16-,18-/m1/s1
InChIKeySPVSTAXZJCONEF-GXQBLHEPSA-N
MW561.88 g/mol
LogP-1.30
Rot. Bonds10

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

[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 152807843) has the molecular formula C18H25ClN9O8P and a molecular weight of 561.88 g/mol. Its IUPAC name is [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
PubChem CID152807843
Molecular FormulaC18H25ClN9O8P
Molecular Weight561.88 g/mol
Exact Mass561.13
IUPAC Name[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILESO=P(O)(O)[C@@](CO)(Cc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H25ClN9O8P/c19-17-22-14(21-8-2-1-3-8)9-5-20-28(15(9)23-17)16-13(31)12(30)10(36-16)6-35-18(7-29,37(32,33)34)4-11-24-26-27-25-11/h5,8,10,12-13,16,29-31H,1-4,6-7H2,(H,21,22,23)(H2,32,33,34)(H,24,25,26,27)/t10-,12-,13-,16-,18-/m1/s1
InChIKeySPVSTAXZJCONEF-GXQBLHEPSA-N
XLogP-1.30
TPSA246.77 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.88
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-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 [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The IUPAC name of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (CID 152807843) is [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.
What is the SMILES notation for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The canonical SMILES for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is O=P(O)(O)[C@@](CO)(Cc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
The InChIKey is SPVSTAXZJCONEF-GXQBLHEPSA-N. The full InChI is InChI=1S/C18H25ClN9O8P/c19-17-22-14(21-8-2-1-3-8)9-5-20-28(15(9)23-17)16-13(31)12(30)10(36-16)6-35-18(7-29,37(32,33)34)4-11-24-26-27-25-11/h5,8,10,12-13,16,29-31H,1-4,6-7H2,(H,21,22,23)(H2,32,33,34)(H,24,25,26,27)/t10-,12-,13-,16-,18-/m1/s1.
What are the key properties of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?
[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 561.88 g/mol, XLogP of -1.30, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 152807843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).