(1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one

C29H38N11O9PS — CID 166937559

About (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one

(1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one (PubChem CID 166937559) has the molecular formula C29H38N11O9PS and a molecular weight of 747.73 g/mol. Its IUPAC name is (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one.

Molecular Properties

• Compound Name: (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one
• PubChem CID: 166937559
• Molecular Formula: C29H38N11O9PS
• Molecular Weight: 747.73 g/mol
• Exact Mass: 747.23
• IUPAC Name: (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one
• SMILES: CC(C)(N)CNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](n6cc7c8c(ncnc86)NCCC7)O[C@@H]5COC(=O)O[C@@H]3[C@@H]4O)c2n1
• InChI: InChI=1S/C29H38N11O9PS/c1-29(2,31)10-33-27-37-22(30)19-25(38-27)40(12-36-19)26-21-20(41)16(47-26)9-45-50(43,51)49-14-6-17(46-15(14)8-44-28(42)48-21)39-7-13-4-3-5-32-23-18(13)24(39)35-11-34-23/h7,11-12,14-17,20-21,26,41H,3-6,8-10,31H2,1-2H3,(H,43,51)(H,32,34,35)(H3,30,33,37,38)/t14-,15+,16+,17+,20+,21+,26+,50?/m0/s1
• InChIKey: ZAWKFZPVJFCDOD-GQTFUCPBSA-N
• XLogP: 1.06
• TPSA: 263.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.73
LogP ≤ 5	1.06
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 (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one?

The IUPAC name of (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one (CID 166937559) is (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one.

What is the SMILES notation for (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one?

The canonical SMILES for (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one is CC(C)(N)CNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](n6cc7c8c(ncnc86)NCCC7)O[C@@H]5COC(=O)O[C@@H]3[C@@H]4O)c2n1.

What is the InChIKey of (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one?

The InChIKey is ZAWKFZPVJFCDOD-GQTFUCPBSA-N. The full InChI is InChI=1S/C29H38N11O9PS/c1-29(2,31)10-33-27-37-22(30)19-25(38-27)40(12-36-19)26-21-20(41)16(47-26)9-45-50(43,51)49-14-6-17(46-15(14)8-44-28(42)48-21)39-7-13-4-3-5-32-23-18(13)24(39)35-11-34-23/h7,11-12,14-17,20-21,26,41H,3-6,8-10,31H2,1-2H3,(H,43,51)(H,32,34,35)(H3,30,33,37,38)/t14-,15+,16+,17+,20+,21+,26+,50?/m0/s1.

What are the key properties of (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one?

(1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one has a molecular weight of 747.73 g/mol, XLogP of 1.06, 5 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one is sourced from PubChem (CID 166937559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).