[(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

C17H24ClN4O8P — CID 166784065

About [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

[(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (PubChem CID 166784065) has the molecular formula C17H24ClN4O8P and a molecular weight of 478.83 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
• PubChem CID: 166784065
• Molecular Formula: C17H24ClN4O8P
• Molecular Weight: 478.83 g/mol
• Exact Mass: 478.10
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
• SMILES: CP(=O)(O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H24ClN4O8P/c1-31(25,26)30-28-8-11-12(23)13(24)16(29-11)22-5-2-10-14(20-17(18)21-15(10)22)19-9-3-6-27-7-4-9/h2,5,9,11-13,16,23-24H,3-4,6-8H2,1H3,(H,25,26)(H,19,20,21)/t11-,12-,13-,16-/m1/s1
• InChIKey: VHWRVPBNFLUVPN-BRXULGCHSA-N
• XLogP: 1.06
• TPSA: 157.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.83
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (CID 166784065) is [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is CP(=O)(O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The InChIKey is VHWRVPBNFLUVPN-BRXULGCHSA-N. The full InChI is InChI=1S/C17H24ClN4O8P/c1-31(25,26)30-28-8-11-12(23)13(24)16(29-11)22-5-2-10-14(20-17(18)21-15(10)22)19-9-3-6-27-7-4-9/h2,5,9,11-13,16,23-24H,3-4,6-8H2,1H3,(H,25,26)(H,19,20,21)/t11-,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

[(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid has a molecular weight of 478.83 g/mol, XLogP of 1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is sourced from PubChem (CID 166784065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).