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

C21H30ClN6O8P — CID 146912164

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

[1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid (PubChem CID 146912164) has the molecular formula C21H30ClN6O8P and a molecular weight of 560.93 g/mol. Its IUPAC name is [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid
• PubChem CID: 146912164
• Molecular Formula: C21H30ClN6O8P
• Molecular Weight: 560.93 g/mol
• Exact Mass: 560.16
• IUPAC Name: [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid
• SMILES: CC(=O)N(C)CC(C)(O/C=C1/O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C21H30ClN6O8P/c1-11(29)27(3)10-21(2,37(32,33)34)35-9-14-15(30)16(31)19(36-14)28-18-13(8-23-28)17(25-20(22)26-18)24-12-6-4-5-7-12/h8-9,12,15-16,19,30-31H,4-7,10H2,1-3H3,(H,24,25,26)(H2,32,33,34)/b14-9+/t15-,16-,19-,21?/m1/s1
• InChIKey: ABNJMKLUSRLQKW-DCQDSPPCSA-N
• XLogP: 1.32
• TPSA: 192.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.93
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid?

The IUPAC name of [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid (CID 146912164) is [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid.

What is the SMILES notation for [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid?

The canonical SMILES for [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid is CC(=O)N(C)CC(C)(O/C=C1/O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid?

The InChIKey is ABNJMKLUSRLQKW-DCQDSPPCSA-N. The full InChI is InChI=1S/C21H30ClN6O8P/c1-11(29)27(3)10-21(2,37(32,33)34)35-9-14-15(30)16(31)19(36-14)28-18-13(8-23-28)17(25-20(22)26-18)24-12-6-4-5-7-12/h8-9,12,15-16,19,30-31H,4-7,10H2,1-3H3,(H,24,25,26)(H2,32,33,34)/b14-9+/t15-,16-,19-,21?/m1/s1.

What are the key properties of [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid?

[1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid has a molecular weight of 560.93 g/mol, XLogP of 1.32, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[acetyl(methyl)amino]-2-[(E)-[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-ylidene]methoxy]propan-2-yl]phosphonic acid is sourced from PubChem (CID 146912164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).