2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one

C21H25N9O13P2 — CID 140899307

About 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one

2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one (PubChem CID 140899307) has the molecular formula C21H25N9O13P2 and a molecular weight of 673.43 g/mol. Its IUPAC name is 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one
• PubChem CID: 140899307
• Molecular Formula: C21H25N9O13P2
• Molecular Weight: 673.43 g/mol
• Exact Mass: 673.10
• IUPAC Name: 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C21H25N9O13P2/c22-17-8-2-1-7(30(8)26-5-24-17)14-13(32)15-10(40-14)4-39-45(36,37)43-16-12(31)9(3-38-44(34,35)42-15)41-20(16)29-6-25-11-18(29)27-21(23)28-19(11)33/h1-2,5-6,9-10,12-16,20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,26)(H3,23,27,28,33)/t9-,10?,12-,13+,14+,15-,16-,20-/m1/s1
• InChIKey: AQLGHOSYILHWIP-SIYMQRNYSA-N
• XLogP: -1.90
• TPSA: 316.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.43
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one (CID 140899307) is 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one?

The InChIKey is AQLGHOSYILHWIP-SIYMQRNYSA-N. The full InChI is InChI=1S/C21H25N9O13P2/c22-17-8-2-1-7(30(8)26-5-24-17)14-13(32)15-10(40-14)4-39-45(36,37)43-16-12(31)9(3-38-44(34,35)42-15)41-20(16)29-6-25-11-18(29)27-21(23)28-19(11)33/h1-2,5-6,9-10,12-16,20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,26)(H3,23,27,28,33)/t9-,10?,12-,13+,14+,15-,16-,20-/m1/s1.

What are the key properties of 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one?

2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one has a molecular weight of 673.43 g/mol, XLogP of -1.90, 2 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,8S,9S,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,1-f][1,2,4]triazin-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]-1H-purin-6-one is sourced from PubChem (CID 140899307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).