2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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

C20H25N11O13P2 — CID 137227604

About 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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

2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 137227604) has the molecular formula C20H25N11O13P2 and a molecular weight of 689.43 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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: 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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: 137227604
• Molecular Formula: C20H25N11O13P2
• Molecular Weight: 689.43 g/mol
• Exact Mass: 689.11
• IUPAC Name: 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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)OC4C(O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)OC3C2N)c(=O)[nH]1
• InChI: InChI=1S/C20H25N11O13P2/c21-7-11-5(41-17(7)30-3-24-8-13(30)26-19(22)28-15(8)33)1-39-46(37,38)44-12-6(2-40-45(35,36)43-11)42-18(10(12)32)31-4-25-9-14(31)27-20(23)29-16(9)34/h3-7,10-12,17-18,32H,1-2,21H2,(H,35,36)(H,37,38)(H3,22,26,28,33)(H3,23,27,29,34)/t5-,6-,7?,10?,11?,12?,17-,18-/m1/s1
• InChIKey: XDBOHLILVRKOOV-LYKBVSMLSA-N
• XLogP: -3.08
• TPSA: 355.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.43
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	8
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-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 137227604) is 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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)OC4C(O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)OC3C2N)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 XDBOHLILVRKOOV-LYKBVSMLSA-N. The full InChI is InChI=1S/C20H25N11O13P2/c21-7-11-5(41-17(7)30-3-24-8-13(30)26-19(22)28-15(8)33)1-39-46(37,38)44-12-6(2-40-45(35,36)43-11)42-18(10(12)32)31-4-25-9-14(31)27-20(23)29-16(9)34/h3-7,10-12,17-18,32H,1-2,21H2,(H,35,36)(H,37,38)(H3,22,26,28,33)(H3,23,27,29,34)/t5-,6-,7?,10?,11?,12?,17-,18-/m1/s1.

What are the key properties of 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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?

2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 689.43 g/mol, XLogP of -3.08, 2 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 137227604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).