N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide

C35H34FN9O9P2S2 — CID 159621014

About N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide

N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide (PubChem CID 159621014) has the molecular formula C35H34FN9O9P2S2 and a molecular weight of 869.79 g/mol. Its IUPAC name is N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide
• PubChem CID: 159621014
• Molecular Formula: C35H34FN9O9P2S2
• Molecular Weight: 869.79 g/mol
• Exact Mass: 869.14
• IUPAC Name: N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide
• SMILES: C[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)O[C@H]1C[C@H]2n1cnc2c(OCc3ccccc3)ncnc21
• InChI: InChI=1S/C35H34FN9O9P2S2/c1-19-23-12-22(44-17-42-27-32(44)39-16-40-34(27)49-13-20-8-4-2-5-9-20)28(19)53-55(47,57)50-14-24-29(54-56(48,58)52-23)25(36)35(51-24)45-18-41-26-30(37-15-38-31(26)45)43-33(46)21-10-6-3-7-11-21/h2-11,15-19,22-25,28-29,35H,12-14H2,1H3,(H,47,57)(H,48,58)(H,37,38,43,46)/t19-,22-,23+,24-,25-,28-,29-,35-,55?,56?/m1/s1
• InChIKey: ZPGZYJQMRVKVCT-XFIQCZOWSA-N
• XLogP: 4.93
• TPSA: 212.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide (CID 159621014) is N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide is C[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)O[C@H]1C[C@H]2n1cnc2c(OCc3ccccc3)ncnc21.

What is the InChIKey of N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide?

The InChIKey is ZPGZYJQMRVKVCT-XFIQCZOWSA-N. The full InChI is InChI=1S/C35H34FN9O9P2S2/c1-19-23-12-22(44-17-42-27-32(44)39-16-40-34(27)49-13-20-8-4-2-5-9-20)28(19)53-55(47,57)50-14-24-29(54-56(48,58)52-23)25(36)35(51-24)45-18-41-26-30(37-15-38-31(26)45)43-33(46)21-10-6-3-7-11-21/h2-11,15-19,22-25,28-29,35H,12-14H2,1H3,(H,47,57)(H,48,58)(H,37,38,43,46)/t19-,22-,23+,24-,25-,28-,29-,35-,55?,56?/m1/s1.

What are the key properties of N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide?

N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide has a molecular weight of 869.79 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide is sourced from PubChem (CID 159621014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).