9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one

C22H24N10O14P2-2 — CID 135961757

About 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one

9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one (PubChem CID 135961757) has the molecular formula C22H24N10O14P2-2 and a molecular weight of 714.44 g/mol. Its IUPAC name is 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one
• PubChem CID: 135961757
• Molecular Formula: C22H24N10O14P2-2
• Molecular Weight: 714.44 g/mol
• Exact Mass: 714.10
• IUPAC Name: 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one
• SMILES: CC(=O)C1[C@H]2OP(=O)([O-])OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C22H26N10O14P2/c1-6(33)9-13-7(43-19(9)31-4-25-10-15(31)27-21(23)29-17(10)35)2-41-48(39,40)46-14-8(3-42-47(37,38)45-13)44-20(12(14)34)32-5-26-11-16(32)28-22(24)30-18(11)36/h4-5,7-9,12-14,19-20,34H,2-3H2,1H3,(H,37,38)(H,39,40)(H3,23,27,29,35)(H3,24,28,30,36)/p-2/t7-,8+,9?,12?,13+,14+,19-,20-/m1/s1
• InChIKey: TZVIENAVRHIRCY-SUPTWJTISA-L
• XLogP: -3.47
• TPSA: 352.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.44
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one (CID 135961757) is 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one is CC(=O)C1[C@H]2OP(=O)([O-])OC[C@@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one?

The InChIKey is TZVIENAVRHIRCY-SUPTWJTISA-L. The full InChI is InChI=1S/C22H26N10O14P2/c1-6(33)9-13-7(43-19(9)31-4-25-10-15(31)27-21(23)29-17(10)35)2-41-48(39,40)46-14-8(3-42-47(37,38)45-13)44-20(12(14)34)32-5-26-11-16(32)28-22(24)30-18(11)36/h4-5,7-9,12-14,19-20,34H,2-3H2,1H3,(H,37,38)(H,39,40)(H3,23,27,29,35)(H3,24,28,30,36)/p-2/t7-,8+,9?,12?,13+,14+,19-,20-/m1/s1.

What are the key properties of 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one?

9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one has a molecular weight of 714.44 g/mol, XLogP of -3.47, 3 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,10R,15S,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 135961757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).