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

C21H25N9O12P2S — CID 153281970

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

2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 153281970) has the molecular formula C21H25N9O12P2S and a molecular weight of 689.50 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 153281970
• Molecular Formula: C21H25N9O12P2S
• Molecular Weight: 689.50 g/mol
• Exact Mass: 689.08
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2C[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3O)O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C21H25N9O12P2S/c22-21-27-17-10(18(33)28-21)25-5-29(17)8-1-7-2-38-43(34,35)42-15-9(3-39-44(36,37)41-14(8)12(7)31)40-20(13(15)32)30-6-26-11-16(30)23-4-24-19(11)45/h4-9,12-15,20,31-32H,1-3H2,(H,34,35)(H,36,37)(H,23,24,45)(H3,22,27,28,33)/t7-,8-,9-,12?,13+,14-,15?,20-/m1/s1
• InChIKey: AVDRKQRSFYBDSA-KYVOEUPESA-N
• XLogP: -0.60
• TPSA: 297.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.50
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 153281970) is 2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2C[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3O)O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H]4O)c(=O)[nH]1.

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

The InChIKey is AVDRKQRSFYBDSA-KYVOEUPESA-N. The full InChI is InChI=1S/C21H25N9O12P2S/c22-21-27-17-10(18(33)28-21)25-5-29(17)8-1-7-2-38-43(34,35)42-15-9(3-39-44(36,37)41-14(8)12(7)31)40-20(13(15)32)30-6-26-11-16(30)23-4-24-19(11)45/h4-9,12-15,20,31-32H,1-3H2,(H,34,35)(H,36,37)(H,23,24,45)(H3,22,27,28,33)/t7-,8-,9-,12?,13+,14-,15?,20-/m1/s1.

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

2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 689.50 g/mol, XLogP of -0.60, 2 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 153281970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).