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

C20H29ClN9O9P — CID 171364483

IUPAC[(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
SMILESO=P(O)(O)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)C1O
InChIInChI=1S/C20H29ClN9O9P/c21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t12-,14?,15+,18-,20+/m1/s1
InChIKeyWQAMOSWUARUEOH-UBPCCYOYSA-N
MW605.93 g/mol
LogP-0.93
Rot. Bonds12

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

[(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (PubChem CID 171364483) has the molecular formula C20H29ClN9O9P and a molecular weight of 605.93 g/mol. Its IUPAC name is [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
PubChem CID171364483
Molecular FormulaC20H29ClN9O9P
Molecular Weight605.93 g/mol
Exact Mass605.15
IUPAC Name[(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
SMILESO=P(O)(O)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)C1O
InChIInChI=1S/C20H29ClN9O9P/c21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t12-,14?,15+,18-,20+/m1/s1
InChIKeyWQAMOSWUARUEOH-UBPCCYOYSA-N
XLogP-0.93
TPSA256.00 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.93
LogP ≤ 5-0.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?
The IUPAC name of [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (CID 171364483) is [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.
What is the SMILES notation for [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?
The canonical SMILES for [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is O=P(O)(O)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)C1O.
What is the InChIKey of [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?
The InChIKey is WQAMOSWUARUEOH-UBPCCYOYSA-N. The full InChI is InChI=1S/C20H29ClN9O9P/c21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t12-,14?,15+,18-,20+/m1/s1.
What are the key properties of [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?
[(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid has a molecular weight of 605.93 g/mol, XLogP of -0.93, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 171364483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).