[(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C23H34ClN4O10PS — CID 146472997

About [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 146472997) has the molecular formula C23H34ClN4O10PS and a molecular weight of 625.04 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
• PubChem CID: 146472997
• Molecular Formula: C23H34ClN4O10PS
• Molecular Weight: 625.04 g/mol
• Exact Mass: 624.14
• IUPAC Name: [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
• SMILES: CC(C)(C)C(=O)OCOP(=O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H34ClN4O10PS/c1-23(2,3)21(31)36-11-37-39(32,33)12-40(34,35)10-15-16(29)17(30)20(38-15)28-9-8-14-18(25-13-6-4-5-7-13)26-22(24)27-19(14)28/h8-9,13,15-17,20,29-30H,4-7,10-12H2,1-3H3,(H,32,33)(H,25,26,27)/t15-,16-,17-,20-/m1/s1
• InChIKey: DHWRGSAXFDWGSN-WOCWXWTJSA-N
• XLogP: 2.18
• TPSA: 199.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.04
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 146472997) is [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The canonical SMILES for [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The InChIKey is DHWRGSAXFDWGSN-WOCWXWTJSA-N. The full InChI is InChI=1S/C23H34ClN4O10PS/c1-23(2,3)21(31)36-11-37-39(32,33)12-40(34,35)10-15-16(29)17(30)20(38-15)28-9-8-14-18(25-13-6-4-5-7-13)26-22(24)27-19(14)28/h8-9,13,15-17,20,29-30H,4-7,10-12H2,1-3H3,(H,32,33)(H,25,26,27)/t15-,16-,17-,20-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

[(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 625.04 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 146472997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).