2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid

C16H23ClN5O8PS — CID 147680517

About 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid

2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid (PubChem CID 147680517) has the molecular formula C16H23ClN5O8PS and a molecular weight of 511.88 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid
• PubChem CID: 147680517
• Molecular Formula: C16H23ClN5O8PS
• Molecular Weight: 511.88 g/mol
• Exact Mass: 511.07
• IUPAC Name: 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid
• SMILES: O=P(O)(O)CS(=O)(=O)CC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H23ClN5O8PS/c17-16-20-13(18-5-8-1-2-8)9-6-19-22(14(9)21-16)15-12(24)11(23)10(30-15)3-4-32(28,29)7-31(25,26)27/h6,8,10-12,15,23-24H,1-5,7H2,(H,18,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1
• InChIKey: GPAKHDTZTXKBIU-RTWAVKEYSA-N
• XLogP: -0.14
• TPSA: 196.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.88
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid?

The IUPAC name of 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid (CID 147680517) is 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid.

What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid?

The canonical SMILES for 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid is O=P(O)(O)CS(=O)(=O)CC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid?

The InChIKey is GPAKHDTZTXKBIU-RTWAVKEYSA-N. The full InChI is InChI=1S/C16H23ClN5O8PS/c17-16-20-13(18-5-8-1-2-8)9-6-19-22(14(9)21-16)15-12(24)11(23)10(30-15)3-4-32(28,29)7-31(25,26)27/h6,8,10-12,15,23-24H,1-5,7H2,(H,18,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1.

What are the key properties of 2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid?

2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid has a molecular weight of 511.88 g/mol, XLogP of -0.14, 9 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-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid is sourced from PubChem (CID 147680517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).