disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride

C42H52N22Na2O26P4-4 — CID 158119379

About disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride

disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride (PubChem CID 158119379) has the molecular formula C42H52N22Na2O26P4-4 and a molecular weight of 1450.88 g/mol. Its IUPAC name is disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride.

Molecular Properties

• Compound Name: disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride
• PubChem CID: 158119379
• Molecular Formula: C42H52N22Na2O26P4-4
• Molecular Weight: 1450.88 g/mol
• Exact Mass: 1450.22
• IUPAC Name: disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride
• SMILES: N.N.Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C5OCC4(COP(=O)([O-])OC2C3O)OC5n2cnc3c(N)ncnc32)c(=O)[nH]1.Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C5OCC4(COP(=O)([O-])OC2C3O)OC5n2cnc3c(N)ncnc32)c(=O)[nH]1.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/2C21H24N10O13P2.2H3N.2Na.2H/c2*22-14-8-15(25-4-24-14)30(5-26-8)19-12-13-21(42-19,2-38-12)3-40-46(36,37)43-11-10(32)7(1-39-45(34,35)44-13)41-18(11)31-6-27-9-16(31)28-20(23)29-17(9)33;;;;;;/h2*4-7,10-13,18-19,32H,1-3H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33);2*1H3;;;;/q;;;;2*+1;2*-1/p-4
• InChIKey: IDTNIFBIYSKYAQ-UHFFFAOYSA-J
• XLogP: -11.84
• TPSA: 718.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.88
LogP ≤ 5	-11.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride?

The IUPAC name of disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride (CID 158119379) is disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride.

What is the SMILES notation for disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride?

The canonical SMILES for disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride is N.N.Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C5OCC4(COP(=O)([O-])OC2C3O)OC5n2cnc3c(N)ncnc32)c(=O)[nH]1.Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C5OCC4(COP(=O)([O-])OC2C3O)OC5n2cnc3c(N)ncnc32)c(=O)[nH]1.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride?

The InChIKey is IDTNIFBIYSKYAQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C21H24N10O13P2.2H3N.2Na.2H/c2*22-14-8-15(25-4-24-14)30(5-26-8)19-12-13-21(42-19,2-38-12)3-40-46(36,37)43-11-10(32)7(1-39-45(34,35)44-13)41-18(11)31-6-27-9-16(31)28-20(23)29-17(9)33;;;;;;/h2*4-7,10-13,18-19,32H,1-3H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33);2*1H3;;;;/q;;;;2*+1;2*-1/p-4.

What are the key properties of disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride?

disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride has a molecular weight of 1450.88 g/mol, XLogP of -11.84, 4 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis(2-amino-9-[19-(6-aminopurin-9-yl)-20-hydroxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);azane;hydride is sourced from PubChem (CID 158119379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).