2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

C20H24N10O12P2S — CID 163442321

About 2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (PubChem CID 163442321) has the molecular formula C20H24N10O12P2S and a molecular weight of 690.48 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 163442321
• Molecular Formula: C20H24N10O12P2S
• Molecular Weight: 690.48 g/mol
• Exact Mass: 690.08
• IUPAC Name: 2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4C(O)[C@@H](COP(O)(=S)OC2C3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O12P2S/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)7(40-18)2-38-44(36,45)42-13-11(32)6(1-37-43(34,35)41-12)39-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,45)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10?,11?,12?,13?,18-,19-,44?/m1/s1
• InChIKey: AZOJZAVVRXFKRZ-KCWUWCQBSA-N
• XLogP: -2.23
• TPSA: 312.58 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	690.48
LogP ≤ 5	-2.23
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,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (CID 163442321) is 2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4C(O)[C@@H](COP(O)(=S)OC2C3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1.

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

The InChIKey is AZOJZAVVRXFKRZ-KCWUWCQBSA-N. The full InChI is InChI=1S/C20H24N10O12P2S/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)7(40-18)2-38-44(36,45)42-13-11(32)6(1-37-43(34,35)41-12)39-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,45)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10?,11?,12?,13?,18-,19-,44?/m1/s1.

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

2-amino-9-[(6R,8R,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 690.48 g/mol, XLogP of -2.23, 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,14R,16R)-16-(6-aminopurin-9-yl)-3,11,17,18-tetrahydroxy-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 163442321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).