[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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

C20H29ClN9O8P — CID 147470515

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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
SMILESC[C@@H]1CCC[C@@H]1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29ClN9O8P/c1-9-3-2-4-11(9)23-16-10-6-22-30(17(10)25-19(21)24-16)18-15(33)14(32)12(38-18)7-37-20(8-31,39(34,35)36)5-13-26-28-29-27-13/h6,9,11-12,14-15,18,31-33H,2-5,7-8H2,1H3,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t9-,11+,12-,14-,15-,18-,20?/m1/s1
InChIKeyFBRGHEHBDZPWLB-CZIDAZCQSA-N
MW589.93 g/mol
LogP-0.66
Rot. Bonds10

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 147470515) has the molecular formula C20H29ClN9O8P and a molecular weight of 589.93 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 CID147470515
Molecular FormulaC20H29ClN9O8P
Molecular Weight589.93 g/mol
Exact Mass589.16
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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
SMILESC[C@@H]1CCC[C@@H]1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29ClN9O8P/c1-9-3-2-4-11(9)23-16-10-6-22-30(17(10)25-19(21)24-16)18-15(33)14(32)12(38-18)7-37-20(8-31,39(34,35)36)5-13-26-28-29-27-13/h6,9,11-12,14-15,18,31-33H,2-5,7-8H2,1H3,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t9-,11+,12-,14-,15-,18-,20?/m1/s1
InChIKeyFBRGHEHBDZPWLB-CZIDAZCQSA-N
XLogP-0.66
TPSA246.77 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.93
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 147470515) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 C[C@@H]1CCC[C@@H]1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(CO)(Cc2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 FBRGHEHBDZPWLB-CZIDAZCQSA-N. The full InChI is InChI=1S/C20H29ClN9O8P/c1-9-3-2-4-11(9)23-16-10-6-22-30(17(10)25-19(21)24-16)18-15(33)14(32)12(38-18)7-37-20(8-31,39(34,35)36)5-13-26-28-29-27-13/h6,9,11-12,14-15,18,31-33H,2-5,7-8H2,1H3,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t9-,11+,12-,14-,15-,18-,20?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 589.93 g/mol, XLogP of -0.66, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S,2R)-2-methylcyclopentyl]amino]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 147470515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).