2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

C20H27N13O12P2 — CID 155884336

About 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (PubChem CID 155884336) has the molecular formula C20H27N13O12P2 and a molecular weight of 703.46 g/mol. Its IUPAC name is 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• PubChem CID: 155884336
• Molecular Formula: C20H27N13O12P2
• Molecular Weight: 703.46 g/mol
• Exact Mass: 703.14
• IUPAC Name: 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
• SMILES: [N-]=[N+]=N[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]1O[C@H]2N1C=NC2C(=O)NC(N)NC21)[C@@H]3O
• InChI: InChI=1S/C20H27N13O12P2/c21-14-9-15(25-3-24-14)32(4-26-9)19-13-11(34)7(43-19)2-41-46(36,37)44-12-8(30-31-23)6(1-40-47(38,39)45-13)42-18(12)33-5-27-10-16(33)28-20(22)29-17(10)35/h3-8,10-13,16,18-20,28,34H,1-2,22H2,(H,29,35)(H,36,37)(H,38,39)(H2,21,24,25)/t6-,7-,8-,10?,11-,12-,13-,16?,18-,19-,20?/m1/s1
• InChIKey: QMBPKNNVQJLQMZ-JCROPKMCSA-N
• XLogP: -2.91
• TPSA: 351.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.46
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (CID 155884336) is 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is [N-]=[N+]=N[C@H]1[C@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]1O[C@H]2N1C=NC2C(=O)NC(N)NC21)[C@@H]3O.

What is the InChIKey of 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

The InChIKey is QMBPKNNVQJLQMZ-JCROPKMCSA-N. The full InChI is InChI=1S/C20H27N13O12P2/c21-14-9-15(25-3-24-14)32(4-26-9)19-13-11(34)7(43-19)2-41-46(36,37)44-12-8(30-31-23)6(1-40-47(38,39)45-13)42-18(12)33-5-27-10-16(33)28-20(22)29-17(10)35/h3-8,10-13,16,18-20,28,34H,1-2,22H2,(H,29,35)(H,36,37)(H,38,39)(H2,21,24,25)/t6-,7-,8-,10?,11-,12-,13-,16?,18-,19-,20?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?

2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one has a molecular weight of 703.46 g/mol, XLogP of -2.91, 3 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6S,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-18-azido-3,11,17-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is sourced from PubChem (CID 155884336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).