2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one

C21H26N10O13P2 — CID 146193447

About 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one (PubChem CID 146193447) has the molecular formula C21H26N10O13P2 and a molecular weight of 688.44 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
• PubChem CID: 146193447
• Molecular Formula: C21H26N10O13P2
• Molecular Weight: 688.44 g/mol
• Exact Mass: 688.12
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)CO[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C21H26N10O13P2/c22-15-9-16(25-3-24-15)30(4-26-9)19-12(33)13-8(43-19)2-41-46(37,38)44-14-11(32)7(1-40-45(35,36)6-39-13)42-20(14)31-5-27-10-17(31)28-21(23)29-18(10)34/h3-5,7-8,11-14,19-20,32-33H,1-2,6H2,(H,35,36)(H,37,38)(H2,22,24,25)(H3,23,28,29,34)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: GVKKNHPFOOIGBH-XPWFQUROSA-N
• XLogP: -2.30
• TPSA: 329.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.44
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one (CID 146193447) is 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)CO[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The InChIKey is GVKKNHPFOOIGBH-XPWFQUROSA-N. The full InChI is InChI=1S/C21H26N10O13P2/c22-15-9-16(25-3-24-15)30(4-26-9)19-12(33)13-8(43-19)2-41-46(37,38)44-14-11(32)7(1-40-45(35,36)6-39-13)42-20(14)31-5-27-10-17(31)28-21(23)29-18(10)34/h3-5,7-8,11-14,19-20,32-33H,1-2,6H2,(H,35,36)(H,37,38)(H2,22,24,25)(H3,23,28,29,34)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one has a molecular weight of 688.44 g/mol, XLogP of -2.30, 2 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,10S,16R,18R,19R)-8-(6-aminopurin-9-yl)-3,9,13,19-tetrahydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one is sourced from PubChem (CID 146193447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).