2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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

C21H22N10O12P2-2 — CID 159866356

About 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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

2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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 (PubChem CID 159866356) has the molecular formula C21H22N10O12P2-2 and a molecular weight of 668.41 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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
• PubChem CID: 159866356
• Molecular Formula: C21H22N10O12P2-2
• Molecular Weight: 668.41 g/mol
• Exact Mass: 668.09
• IUPAC Name: 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@H]5OC[C@]4(COP(=O)([O-])O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C21H24N10O12P2/c22-14-10-15(25-5-24-14)30(6-26-10)19-12-13-21(41-19,3-37-12)4-39-45(35,36)42-9-1-8(2-38-44(33,34)43-13)40-18(9)31-7-27-11-16(31)28-20(23)29-17(11)32/h5-9,12-13,18-19H,1-4H2,(H,33,34)(H,35,36)(H2,22,24,25)(H3,23,28,29,32)/p-2/t8-,9+,12+,13-,18+,19+,21+/m0/s1
• InChIKey: NRTUTJDSEYEHFV-BAINAYHISA-L
• XLogP: -2.17
• TPSA: 304.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.41
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	3
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 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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?

The IUPAC name of 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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 (CID 159866356) is 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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.

What is the SMILES notation for 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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?

The canonical SMILES for 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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 is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]4[C@H]5OC[C@]4(COP(=O)([O-])O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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?

The InChIKey is NRTUTJDSEYEHFV-BAINAYHISA-L. The full InChI is InChI=1S/C21H24N10O12P2/c22-14-10-15(25-5-24-14)30(6-26-10)19-12-13-21(41-19,3-37-12)4-39-45(35,36)42-9-1-8(2-38-44(33,34)43-13)40-18(9)31-7-27-11-16(31)28-20(23)29-17(11)32/h5-9,12-13,18-19H,1-4H2,(H,33,34)(H,35,36)(H2,22,24,25)(H3,23,28,29,32)/p-2/t8-,9+,12+,13-,18+,19+,21+/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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?

2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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 has a molecular weight of 668.41 g/mol, XLogP of -2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,7R,9S,14S,15R,19R)-19-(6-aminopurin-9-yl)-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 is sourced from PubChem (CID 159866356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).