[(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate

C23H28N10O15P2 — CID 166011449

About [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate

[(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate (PubChem CID 166011449) has the molecular formula C23H28N10O15P2 and a molecular weight of 746.48 g/mol. Its IUPAC name is [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate.

Molecular Properties

• Compound Name: [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate
• PubChem CID: 166011449
• Molecular Formula: C23H28N10O15P2
• Molecular Weight: 746.48 g/mol
• Exact Mass: 746.12
• IUPAC Name: [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate
• SMILES: CC(=O)OCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O1)C2O
• InChI: InChI=1S/C23H28N10O15P2/c1-8(34)41-7-44-50(40)43-3-10-15(14(36)21(46-10)32-5-28-11-17(24)26-4-27-18(11)32)47-49(38,39)42-2-9-13(35)16(48-50)22(45-9)33-6-29-12-19(33)30-23(25)31-20(12)37/h4-6,9-10,13-16,21-22,35-36H,2-3,7H2,1H3,(H,38,39)(H2,24,26,27)(H3,25,30,31,37)/t9-,10-,13?,14?,15+,16+,21-,22-,50?/m1/s1
• InChIKey: IEWQSCWTZXQJPH-PRUHYNRCSA-N
• XLogP: -1.80
• TPSA: 344.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.48
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate?

The IUPAC name of [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate (CID 166011449) is [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate.

What is the SMILES notation for [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate?

The canonical SMILES for [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate is CC(=O)OCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O1)C2O.

What is the InChIKey of [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate?

The InChIKey is IEWQSCWTZXQJPH-PRUHYNRCSA-N. The full InChI is InChI=1S/C23H28N10O15P2/c1-8(34)41-7-44-50(40)43-3-10-15(14(36)21(46-10)32-5-28-11-17(24)26-4-27-18(11)32)47-49(38,39)42-2-9-13(35)16(48-50)22(45-9)33-6-29-12-19(33)30-23(25)31-20(12)37/h4-6,9-10,13-16,21-22,35-36H,2-3,7H2,1H3,(H,38,39)(H2,24,26,27)(H3,25,30,31,37)/t9-,10-,13?,14?,15+,16+,21-,22-,50?/m1/s1.

What are the key properties of [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate?

[(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate has a molecular weight of 746.48 g/mol, XLogP of -1.80, 5 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-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-3-yl]oxymethyl acetate is sourced from PubChem (CID 166011449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).