9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide

C21H28N10O14P2 — CID 166177511

About 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide

9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide (PubChem CID 166177511) has the molecular formula C21H28N10O14P2 and a molecular weight of 706.46 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide
• PubChem CID: 166177511
• Molecular Formula: C21H28N10O14P2
• Molecular Weight: 706.46 g/mol
• Exact Mass: 706.13
• IUPAC Name: 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide
• SMILES: NC(=O)c1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2C(=O)NC(N)NC21
• InChI: InChI=1S/C21H28N10O14P2/c22-15(34)8-9-16(25-3-24-8)30(4-26-9)19-12(33)13-7(43-19)2-41-47(38,39)45-14-11(32)6(1-40-46(36,37)44-13)42-20(14)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-7,10-14,17,19-21,28,32-33H,1-2,23H2,(H2,22,34)(H,29,35)(H,36,37)(H,38,39)/t6-,7-,10?,11-,12-,13-,14-,17?,19-,20-,21?/m1/s1
• InChIKey: RZEUQTUSCJOXLA-VITWOHHISA-N
• XLogP: -4.71
• TPSA: 339.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.46
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	8
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 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide?

The IUPAC name of 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide (CID 166177511) is 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide?

The canonical SMILES for 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide is NC(=O)c1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2C(=O)NC(N)NC21.

What is the InChIKey of 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide?

The InChIKey is RZEUQTUSCJOXLA-VITWOHHISA-N. The full InChI is InChI=1S/C21H28N10O14P2/c22-15(34)8-9-16(25-3-24-8)30(4-26-9)19-12(33)13-7(43-19)2-41-47(38,39)45-14-11(32)6(1-40-46(36,37)44-13)42-20(14)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-7,10-14,17,19-21,28,32-33H,1-2,23H2,(H2,22,34)(H,29,35)(H,36,37)(H,38,39)/t6-,7-,10?,11-,12-,13-,14-,17?,19-,20-,21?/m1/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide?

9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide has a molecular weight of 706.46 g/mol, XLogP of -4.71, 3 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purine-6-carboxamide is sourced from PubChem (CID 166177511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).