9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one

C22H24N6O13P2 — CID 153319295

About 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one

9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 153319295) has the molecular formula C22H24N6O13P2 and a molecular weight of 642.41 g/mol. Its IUPAC name is 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 153319295
• Molecular Formula: C22H24N6O13P2
• Molecular Weight: 642.41 g/mol
• Exact Mass: 642.09
• IUPAC Name: 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC3[C@@H](O)[C@@H](COP(=O)(O)OC2[C@@H]1O)O[C@H]3n1cnc2ccccc21
• InChI: InChI=1S/C22H24N6O13P2/c29-15-12-5-36-42(32,33)40-17-13(39-21(16(17)30)28-9-26-14-19(28)23-7-24-20(14)31)6-37-43(34,35)41-18(15)22(38-12)27-8-25-10-3-1-2-4-11(10)27/h1-4,7-9,12-13,15-18,21-22,29-30H,5-6H2,(H,32,33)(H,34,35)(H,23,24,31)/t12-,13-,15+,16+,17?,18?,21-,22-/m1/s1
• InChIKey: HKWPCAPNJLKKBK-ULKWYPEDSA-N
• XLogP: -0.30
• TPSA: 251.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.41
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one (CID 153319295) is 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC3[C@@H](O)[C@@H](COP(=O)(O)OC2[C@@H]1O)O[C@H]3n1cnc2ccccc21.

What is the InChIKey of 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is HKWPCAPNJLKKBK-ULKWYPEDSA-N. The full InChI is InChI=1S/C22H24N6O13P2/c29-15-12-5-36-42(32,33)40-17-13(39-21(16(17)30)28-9-26-14-19(28)23-7-24-20(14)31)6-37-43(34,35)41-18(15)22(38-12)27-8-25-10-3-1-2-4-11(10)27/h1-4,7-9,12-13,15-18,21-22,29-30H,5-6H2,(H,32,33)(H,34,35)(H,23,24,31)/t12-,13-,15+,16+,17?,18?,21-,22-/m1/s1.

What are the key properties of 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 642.41 g/mol, XLogP of -0.30, 2 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,8R,9S,15R,17R,18S)-17-(benzimidazol-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 153319295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).