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

C20H32N5O9P — CID 147181966

IUPAC[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid
SMILESCOCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(COC)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H32N5O9P/c1-31-9-14-23-18(22-11-5-3-4-6-11)12-7-21-25(19(12)24-14)20-17(27)16(26)13(34-20)8-33-15(10-32-2)35(28,29)30/h7,11,13,15-17,20,26-27H,3-6,8-10H2,1-2H3,(H,22,23,24)(H2,28,29,30)/t13-,15?,16-,17-,20-/m1/s1
InChIKeyBZTLUUDUUUVTBK-RFFNOVEHSA-N
MW517.48 g/mol
LogP0.11
Rot. Bonds11

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

[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid (PubChem CID 147181966) has the molecular formula C20H32N5O9P and a molecular weight of 517.48 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid
PubChem CID147181966
Molecular FormulaC20H32N5O9P
Molecular Weight517.48 g/mol
Exact Mass517.19
IUPAC Name[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid
SMILESCOCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(COC)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H32N5O9P/c1-31-9-14-23-18(22-11-5-3-4-6-11)12-7-21-25(19(12)24-14)20-17(27)16(26)13(34-20)8-33-15(10-32-2)35(28,29)30/h7,11,13,15-17,20,26-27H,3-6,8-10H2,1-2H3,(H,22,23,24)(H2,28,29,30)/t13-,15?,16-,17-,20-/m1/s1
InChIKeyBZTLUUDUUUVTBK-RFFNOVEHSA-N
XLogP0.11
TPSA190.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid?
The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid (CID 147181966) is [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid?
The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid is COCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(COC)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid?
The InChIKey is BZTLUUDUUUVTBK-RFFNOVEHSA-N. The full InChI is InChI=1S/C20H32N5O9P/c1-31-9-14-23-18(22-11-5-3-4-6-11)12-7-21-25(19(12)24-14)20-17(27)16(26)13(34-20)8-33-15(10-32-2)35(28,29)30/h7,11,13,15-17,20,26-27H,3-6,8-10H2,1-2H3,(H,22,23,24)(H2,28,29,30)/t13-,15?,16-,17-,20-/m1/s1.
What are the key properties of [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid?
[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid has a molecular weight of 517.48 g/mol, XLogP of 0.11, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid is sourced from PubChem (CID 147181966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).