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

C20H31ClN5O9PS — CID 153359006

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-(methanesulfonamido)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-(methanesulfonamido)propan-2-yl]phosphonic acid (PubChem CID 153359006) has the molecular formula C20H31ClN5O9PS and a molecular weight of 583.99 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-(methanesulfonamido)propan-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-(methanesulfonamido)propan-2-yl]phosphonic acid
• PubChem CID: 153359006
• Molecular Formula: C20H31ClN5O9PS
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.13
• 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-(methanesulfonamido)propan-2-yl]phosphonic acid
• SMILES: CC(CNS(C)(=O)=O)(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/c1-20(36(29,30)31,10-22-37(2,32)33)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/h7-8,11,13-15,18,22,27-28H,3-6,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31)/t13-,14-,15-,18-,20?/m1/s1
• InChIKey: XFOHIZINULWAAB-FSXPKSEBSA-N
• XLogP: 0.52
• TPSA: 205.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
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-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methanesulfonamido)propan-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-(methanesulfonamido)propan-2-yl]phosphonic acid (CID 153359006) 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-(methanesulfonamido)propan-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-(methanesulfonamido)propan-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-(methanesulfonamido)propan-2-yl]phosphonic acid is CC(CNS(C)(=O)=O)(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-(methanesulfonamido)propan-2-yl]phosphonic acid?

The InChIKey is XFOHIZINULWAAB-FSXPKSEBSA-N. The full InChI is InChI=1S/C20H31ClN5O9PS/c1-20(36(29,30)31,10-22-37(2,32)33)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/h7-8,11,13-15,18,22,27-28H,3-6,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31)/t13-,14-,15-,18-,20?/m1/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-(methanesulfonamido)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-(methanesulfonamido)propan-2-yl]phosphonic acid has a molecular weight of 583.99 g/mol, XLogP of 0.52, 10 rotatable bonds, 6 hydrogen bond donors, and 11 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-(methanesulfonamido)propan-2-yl]phosphonic acid is sourced from PubChem (CID 153359006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).