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

C23H30N10O13P2 — CID 155122024

About 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 155122024) has the molecular formula C23H30N10O13P2 and a molecular weight of 716.50 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 155122024
• Molecular Formula: C23H30N10O13P2
• Molecular Weight: 716.50 g/mol
• Exact Mass: 716.15
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: CC(C)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C23H30N10O13P2/c1-8(2)42-16-15-10(44-22(16)33-7-29-12-19(33)30-23(25)31-20(12)35)4-41-47(36,37)45-14-9(3-40-48(38,39)46-15)43-21(13(14)34)32-6-28-11-17(24)26-5-27-18(11)32/h5-10,13-16,21-22,34H,3-4H2,1-2H3,(H,36,37)(H,38,39)(H2,24,26,27)(H3,25,30,31,35)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
• InChIKey: BCWGZOGCHPHCJM-LAMCKDNKSA-N
• XLogP: -0.91
• TPSA: 318.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.50
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	6
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-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 155122024) is 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is CC(C)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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 BCWGZOGCHPHCJM-LAMCKDNKSA-N. The full InChI is InChI=1S/C23H30N10O13P2/c1-8(2)42-16-15-10(44-22(16)33-7-29-12-19(33)30-23(25)31-20(12)35)4-41-47(36,37)45-14-9(3-40-48(38,39)46-15)43-21(13(14)34)32-6-28-11-17(24)26-5-27-18(11)32/h5-10,13-16,21-22,34H,3-4H2,1-2H3,(H,36,37)(H,38,39)(H2,24,26,27)(H3,25,30,31,35)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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 716.50 g/mol, XLogP of -0.91, 4 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-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 155122024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).