[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid

C40H61Cl2N9O18P2S2 — CID 164953938

About [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid (PubChem CID 164953938) has the molecular formula C40H61Cl2N9O18P2S2 and a molecular weight of 1152.96 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid
• PubChem CID: 164953938
• Molecular Formula: C40H61Cl2N9O18P2S2
• Molecular Weight: 1152.96 g/mol
• Exact Mass: 1151.24
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid
• SMILES: CC(CS(C)(=O)=O)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CNS(=O)(=O)CC(C)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C20H31ClN5O9PS.C20H30ClN4O9PS/c1-20(36(29,30)31,10-37(32,33)22-2)34-9-13-14(27)15(28)18(35-13)26-8-7-12-16(23-11-5-3-4-6-11)24-19(21)25-17(12)26;1-20(35(28,29)30,10-36(2,31)32)33-9-13-14(26)15(27)18(34-13)25-8-7-12-16(22-11-5-3-4-6-11)23-19(21)24-17(12)25/h7-8,11,13-15,18,22,27-28H,3-6,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31);7-8,11,13-15,18,26-27H,3-6,9-10H2,1-2H3,(H,22,23,24)(H2,28,29,30)/t2*13-,14-,15-,18-,20?/m11/s1
• InChIKey: AXKLCKDMUNNKGD-KBQXCFPUSA-N
• XLogP: 1.53
• TPSA: 398.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.96
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid (CID 164953938) is [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid is CC(CS(C)(=O)=O)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CNS(=O)(=O)CC(C)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid?

The InChIKey is AXKLCKDMUNNKGD-KBQXCFPUSA-N. The full InChI is InChI=1S/C20H31ClN5O9PS.C20H30ClN4O9PS/c1-20(36(29,30)31,10-37(32,33)22-2)34-9-13-14(27)15(28)18(35-13)26-8-7-12-16(23-11-5-3-4-6-11)24-19(21)25-17(12)26;1-20(35(28,29)30,10-36(2,31)32)33-9-13-14(26)15(27)18(34-13)25-8-7-12-16(22-11-5-3-4-6-11)23-19(21)24-17(12)25/h7-8,11,13-15,18,22,27-28H,3-6,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31);7-8,11,13-15,18,26-27H,3-6,9-10H2,1-2H3,(H,22,23,24)(H2,28,29,30)/t2*13-,14-,15-,18-,20?/m11/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid?

[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid has a molecular weight of 1152.96 g/mol, XLogP of 1.53, 19 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methylsulfonylpropan-2-yl]phosphonic acid is sourced from PubChem (CID 164953938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).