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

C22H33ClN5O8P — CID 147426217

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid
SMILESCC(COCC1CC1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C22H33ClN5O8P/c1-22(37(31,32)33,11-34-9-12-6-7-12)35-10-15-16(29)17(30)20(36-15)28-19-14(8-24-28)18(26-21(23)27-19)25-13-4-2-3-5-13/h8,12-13,15-17,20,29-30H,2-7,9-11H2,1H3,(H,25,26,27)(H2,31,32,33)/t15-,16-,17-,20-,22?/m1/s1
InChIKeyDTLDNBZCPAPLBO-WTCXSHEFSA-N
MW561.96 g/mol
LogP1.79
Rot. Bonds11

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

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid (PubChem CID 147426217) has the molecular formula C22H33ClN5O8P and a molecular weight of 561.96 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid
PubChem CID147426217
Molecular FormulaC22H33ClN5O8P
Molecular Weight561.96 g/mol
Exact Mass561.18
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid
SMILESCC(COCC1CC1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C22H33ClN5O8P/c1-22(37(31,32)33,11-34-9-12-6-7-12)35-10-15-16(29)17(30)20(36-15)28-19-14(8-24-28)18(26-21(23)27-19)25-13-4-2-3-5-13/h8,12-13,15-17,20,29-30H,2-7,9-11H2,1H3,(H,25,26,27)(H2,31,32,33)/t15-,16-,17-,20-,22?/m1/s1
InChIKeyDTLDNBZCPAPLBO-WTCXSHEFSA-N
XLogP1.79
TPSA181.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid (CID 147426217) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid is CC(COCC1CC1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid?
The InChIKey is DTLDNBZCPAPLBO-WTCXSHEFSA-N. The full InChI is InChI=1S/C22H33ClN5O8P/c1-22(37(31,32)33,11-34-9-12-6-7-12)35-10-15-16(29)17(30)20(36-15)28-19-14(8-24-28)18(26-21(23)27-19)25-13-4-2-3-5-13/h8,12-13,15-17,20,29-30H,2-7,9-11H2,1H3,(H,25,26,27)(H2,31,32,33)/t15-,16-,17-,20-,22?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid has a molecular weight of 561.96 g/mol, XLogP of 1.79, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 147426217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).