[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid

C24H35ClN7O11PS — CID 174230633

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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid (PubChem CID 174230633) has the molecular formula C24H35ClN7O11PS and a molecular weight of 696.08 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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid
• PubChem CID: 174230633
• Molecular Formula: C24H35ClN7O11PS
• Molecular Weight: 696.08 g/mol
• Exact Mass: 695.15
• 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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid
• SMILES: COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(=O)N=S(C)(=O)NC(=O)C1CC1)P(=O)(O)O
• InChI: InChI=1S/C24H35ClN7O11PS/c1-41-11-24(44(37,38)39,22(36)31-45(2,40)30-20(35)12-7-8-12)42-10-15-16(33)17(34)21(43-15)32-19-14(9-26-32)18(28-23(25)29-19)27-13-5-3-4-6-13/h9,12-13,15-17,21,33-34H,3-8,10-11H2,1-2H3,(H,27,28,29)(H2,37,38,39)(H,30,31,35,36,40)/t15-,16-,17-,21-,24?,45?/m1/s1
• InChIKey: GXTMGKQQSRKXFO-DTNVBIGZSA-N
• XLogP: 0.06
• TPSA: 256.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.08
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid (CID 174230633) 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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid is COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(=O)N=S(C)(=O)NC(=O)C1CC1)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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid?

The InChIKey is GXTMGKQQSRKXFO-DTNVBIGZSA-N. The full InChI is InChI=1S/C24H35ClN7O11PS/c1-41-11-24(44(37,38)39,22(36)31-45(2,40)30-20(35)12-7-8-12)42-10-15-16(33)17(34)21(43-15)32-19-14(9-26-32)18(28-23(25)29-19)27-13-5-3-4-6-13/h9,12-13,15-17,21,33-34H,3-8,10-11H2,1-2H3,(H,27,28,29)(H2,37,38,39)(H,30,31,35,36,40)/t15-,16-,17-,21-,24?,45?/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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid has a molecular weight of 696.08 g/mol, XLogP of 0.06, 12 rotatable bonds, 6 hydrogen bond donors, and 14 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-[[(cyclopropanecarbonylamino)-methyl-oxo-λ6-sulfanylidene]amino]-3-methoxy-1-oxopropan-2-yl]phosphonic acid is sourced from PubChem (CID 174230633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).