diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C20H30N12O13P2 — CID 135867632

About diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 135867632) has the molecular formula C20H30N12O13P2 and a molecular weight of 708.48 g/mol. Its IUPAC name is diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 135867632
• Molecular Formula: C20H30N12O13P2
• Molecular Weight: 708.48 g/mol
• Exact Mass: 708.15
• IUPAC Name: diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H](c5nc(N)c6[nH]cnc6n5)O[C@@H]4COP(=O)([O-])O[C@@H]3[C@@H]2O)c(=O)[nH]1.[NH4+].[NH4+]
• InChI: InChI=1S/C20H24N10O13P2.2H3N/c21-14-7-15(24-3-23-7)27-16(26-14)13-9(31)11-5(40-13)1-38-45(36,37)43-12-6(2-39-44(34,35)42-11)41-19(10(12)32)30-4-25-8-17(30)28-20(22)29-18(8)33;;/h3-6,9-13,19,31-32H,1-2H2,(H,34,35)(H,36,37)(H3,22,28,29,33)(H3,21,23,24,26,27);2*1H3/t5-,6+,9-,10+,11-,12+,13-,19+;;/m1../s1
• InChIKey: AAMCDRDGPCKZHW-SEGXEQSASA-N
• XLogP: -2.78
• TPSA: 419.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.48
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 135867632) is diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)([O-])O[C@H]4[C@@H](O)[C@H](c5nc(N)c6[nH]cnc6n5)O[C@@H]4COP(=O)([O-])O[C@@H]3[C@@H]2O)c(=O)[nH]1.[NH4+].[NH4+].

What is the InChIKey of diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is AAMCDRDGPCKZHW-SEGXEQSASA-N. The full InChI is InChI=1S/C20H24N10O13P2.2H3N/c21-14-7-15(24-3-23-7)27-16(26-14)13-9(31)11-5(40-13)1-38-45(36,37)43-12-6(2-39-44(34,35)42-11)41-19(10(12)32)30-4-25-8-17(30)28-20(22)29-18(8)33;;/h3-6,9-13,19,31-32H,1-2H2,(H,34,35)(H,36,37)(H3,22,28,29,33)(H3,21,23,24,26,27);2*1H3/t5-,6+,9-,10+,11-,12+,13-,19+;;/m1../s1.

What are the key properties of diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 708.48 g/mol, XLogP of -2.78, 2 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;2-amino-9-[(1S,6S,8S,9S,10R,15R,17S,18S)-17-(6-amino-7H-purin-2-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 135867632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).