9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one

C21H24FN9O13P2 — CID 166177478

About 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one

9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one (PubChem CID 166177478) has the molecular formula C21H24FN9O13P2 and a molecular weight of 691.42 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one
• PubChem CID: 166177478
• Molecular Formula: C21H24FN9O13P2
• Molecular Weight: 691.42 g/mol
• Exact Mass: 691.10
• IUPAC Name: 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one
• SMILES: [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(F)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)C(=O)N1
• InChI: InChI=1S/C21H24FN9O13P2/c22-6-1-30(16-9(6)15(23)25-4-26-16)19-12(33)13-8(42-19)3-40-46(37,38)44-14-11(32)7(2-39-45(35,36)43-13)41-20(14)31-5-27-10-17(31)28-21(24)29-18(10)34/h1,4-5,7-8,10-14,19-20,32-33H,2-3H2,(H,35,36)(H,37,38)(H2,23,25,26)(H2,24,29,34)/t7-,8-,10?,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: JMAYJGIOCLLKMW-WHFWQHMJSA-N
• XLogP: -2.31
• TPSA: 308.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.42
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one (CID 166177478) is 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(F)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)C(=O)N1.

What is the InChIKey of 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one?

The InChIKey is JMAYJGIOCLLKMW-WHFWQHMJSA-N. The full InChI is InChI=1S/C21H24FN9O13P2/c22-6-1-30(16-9(6)15(23)25-4-26-16)19-12(33)13-8(42-19)3-40-46(37,38)44-14-11(32)7(2-39-45(35,36)43-13)41-20(14)31-5-27-10-17(31)28-21(24)29-18(10)34/h1,4-5,7-8,10-14,19-20,32-33H,2-3H2,(H,35,36)(H,37,38)(H2,23,25,26)(H2,24,29,34)/t7-,8-,10?,11-,12-,13-,14-,19-,20-/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one?

9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one has a molecular weight of 691.42 g/mol, XLogP of -2.31, 2 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-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-17-yl]-2-imino-5H-purin-6-one is sourced from PubChem (CID 166177478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).