[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

C17H24IN4O7P — CID 166783998

About [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (PubChem CID 166783998) has the molecular formula C17H24IN4O7P and a molecular weight of 554.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
• PubChem CID: 166783998
• Molecular Formula: C17H24IN4O7P
• Molecular Weight: 554.28 g/mol
• Exact Mass: 554.04
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[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(NC4CCCC4)nc(I)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H24IN4O7P/c1-30(25,26)29-27-8-11-12(23)13(24)16(28-11)22-7-6-10-14(19-9-4-2-3-5-9)20-17(18)21-15(10)22/h6-7,9,11-13,16,23-24H,2-5,8H2,1H3,(H,25,26)(H,19,20,21)/t11-,12-,13-,16-/m1/s1
• InChIKey: VBKJCZAUCNGANZ-BRXULGCHSA-N
• XLogP: 1.77
• TPSA: 148.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.28
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (CID 166783998) is [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[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-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[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(NC4CCCC4)nc(I)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is VBKJCZAUCNGANZ-BRXULGCHSA-N. The full InChI is InChI=1S/C17H24IN4O7P/c1-30(25,26)29-27-8-11-12(23)13(24)16(28-11)22-7-6-10-14(19-9-4-2-3-5-9)20-17(18)21-15(10)22/h6-7,9,11-13,16,23-24H,2-5,8H2,1H3,(H,25,26)(H,19,20,21)/t11-,12-,13-,16-/m1/s1.

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

[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid has a molecular weight of 554.28 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is sourced from PubChem (CID 166783998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).