9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one

C21H24N8O12P2 — CID 166177508

About 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one

9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one (PubChem CID 166177508) has the molecular formula C21H24N8O12P2 and a molecular weight of 642.42 g/mol. Its IUPAC name is 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one
• PubChem CID: 166177508
• Molecular Formula: C21H24N8O12P2
• Molecular Weight: 642.42 g/mol
• Exact Mass: 642.10
• IUPAC Name: 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one
• SMILES: Nc1ncnc2c1ccn2[C@@H]1OC2COP(=O)(O)O[C@@H]3CC(COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2C(=O)N=CN=C21
• InChI: InChI=1S/C21H24N8O12P2/c22-16-10-1-2-28(17(10)24-6-23-16)21-14(30)15-12(39-21)5-37-42(32,33)40-11-3-9(4-36-43(34,35)41-15)38-20(11)29-8-27-13-18(29)25-7-26-19(13)31/h1-2,6-9,11-15,20-21,30H,3-5H2,(H,32,33)(H,34,35)(H2,22,23,24)/t9?,11-,12?,13?,14-,15-,20-,21-/m1/s1
• InChIKey: GQVAHJWZRVCROG-CCDSGECTSA-N
• XLogP: -0.92
• TPSA: 264.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.42
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one?

The IUPAC name of 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one (CID 166177508) is 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one.

What is the SMILES notation for 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one?

The canonical SMILES for 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one is Nc1ncnc2c1ccn2[C@@H]1OC2COP(=O)(O)O[C@@H]3CC(COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2C(=O)N=CN=C21.

What is the InChIKey of 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one?

The InChIKey is GQVAHJWZRVCROG-CCDSGECTSA-N. The full InChI is InChI=1S/C21H24N8O12P2/c22-16-10-1-2-28(17(10)24-6-23-16)21-14(30)15-12(39-21)5-37-42(32,33)40-11-3-9(4-36-43(34,35)41-15)38-20(11)29-8-27-13-18(29)25-7-26-19(13)31/h1-2,6-9,11-15,20-21,30H,3-5H2,(H,32,33)(H,34,35)(H2,22,23,24)/t9?,11-,12?,13?,14-,15-,20-,21-/m1/s1.

What are the key properties of 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one?

9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one has a molecular weight of 642.42 g/mol, XLogP of -0.92, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,8R,9R,10S,17R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5H-purin-6-one is sourced from PubChem (CID 166177508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).