2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid

C24H35ClN5O9P — CID 175807439

About 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid

2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid (PubChem CID 175807439) has the molecular formula C24H35ClN5O9P and a molecular weight of 604.00 g/mol. Its IUPAC name is 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid
• PubChem CID: 175807439
• Molecular Formula: C24H35ClN5O9P
• Molecular Weight: 604.00 g/mol
• Exact Mass: 603.19
• IUPAC Name: 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid
• SMILES: CCOP(=O)(COC1O[C@@H](Cn2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](CC(=O)O)[C@@H]1CC(=O)O)OCC
• InChI: InChI=1S/C24H35ClN5O9P/c1-3-37-40(35,38-4-2)13-36-23-16(10-20(33)34)15(9-19(31)32)18(39-23)12-30-22-17(11-26-30)21(28-24(25)29-22)27-14-7-5-6-8-14/h11,14-16,18,23H,3-10,12-13H2,1-2H3,(H,31,32)(H,33,34)(H,27,28,29)/t15-,16-,18-,23?/m0/s1
• InChIKey: UQLYQNFOTULFJN-WYSNHONXSA-N
• XLogP: 3.98
• TPSA: 184.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.00
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid?

The IUPAC name of 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid (CID 175807439) is 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid?

The canonical SMILES for 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid is CCOP(=O)(COC1O[C@@H](Cn2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](CC(=O)O)[C@@H]1CC(=O)O)OCC.

What is the InChIKey of 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid?

The InChIKey is UQLYQNFOTULFJN-WYSNHONXSA-N. The full InChI is InChI=1S/C24H35ClN5O9P/c1-3-37-40(35,38-4-2)13-36-23-16(10-20(33)34)15(9-19(31)32)18(39-23)12-30-22-17(11-26-30)21(28-24(25)29-22)27-14-7-5-6-8-14/h11,14-16,18,23H,3-10,12-13H2,1-2H3,(H,31,32)(H,33,34)(H,27,28,29)/t15-,16-,18-,23?/m0/s1.

What are the key properties of 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid?

2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid has a molecular weight of 604.00 g/mol, XLogP of 3.98, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S)-4-(carboxymethyl)-2-[[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl]acetic acid is sourced from PubChem (CID 175807439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).