2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H25N11O12P2 — CID 174024454

About 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 174024454) has the molecular formula C20H25N11O12P2 and a molecular weight of 673.43 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 174024454
• Molecular Formula: C20H25N11O12P2
• Molecular Weight: 673.43 g/mol
• Exact Mass: 673.12
• IUPAC Name: 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(N)(=O)OC2C3O)c(=O)[nH]1
• InChI: InChI=1S/C20H25N11O12P2/c21-14-8-15(25-3-24-14)30(4-26-8)18-11(33)12-7(41-18)2-38-44(23,35)42-13-10(32)6(1-39-45(36,37)43-12)40-19(13)31-5-27-9-16(31)28-20(22)29-17(9)34/h3-7,10-13,18-19,32-33H,1-2H2,(H2,23,35)(H,36,37)(H2,21,24,25)(H3,22,28,29,34)/t6-,7-,10?,11?,12?,13?,18-,19-,44?/m1/s1
• InChIKey: ZPXACAYHVPLDRG-KCWUWCQBSA-N
• XLogP: -2.38
• TPSA: 335.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.43
LogP ≤ 5	-2.38
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-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 174024454) is 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(N)(=O)OC2C3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is ZPXACAYHVPLDRG-KCWUWCQBSA-N. The full InChI is InChI=1S/C20H25N11O12P2/c21-14-8-15(25-3-24-14)30(4-26-8)18-11(33)12-7(41-18)2-38-44(23,35)42-13-10(32)6(1-39-45(36,37)43-12)40-19(13)31-5-27-9-16(31)28-20(22)29-17(9)34/h3-7,10-13,18-19,32-33H,1-2H2,(H2,23,35)(H,36,37)(H2,21,24,25)(H3,22,28,29,34)/t6-,7-,10?,11?,12?,13?,18-,19-,44?/m1/s1.

What are the key properties of 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 673.43 g/mol, XLogP of -2.38, 2 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,15R,17R)-3-amino-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 174024454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).