4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide

C23H29N7O9P2S — CID 166976618

About 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide

4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide (PubChem CID 166976618) has the molecular formula C23H29N7O9P2S and a molecular weight of 641.54 g/mol. Its IUPAC name is 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide
• PubChem CID: 166976618
• Molecular Formula: C23H29N7O9P2S
• Molecular Weight: 641.54 g/mol
• Exact Mass: 641.12
• IUPAC Name: 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide
• SMILES: C[P@]1(=O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)[C@@H]2COP(O)(=S)OC[C@H]2OC(c3ccnc(C(N)=O)c3)[C@H](O1)[C@@H]2O
• InChI: InChI=1S/C23H29N7O9P2S/c1-40(33)35-6-12-5-15(30-10-29-17-21(24)27-9-28-23(17)30)13(12)7-36-41(34,42)37-8-16-18(31)20(39-40)19(38-16)11-2-3-26-14(4-11)22(25)32/h2-4,9-10,12-13,15-16,18-20,31H,5-8H2,1H3,(H2,25,32)(H,34,42)(H2,24,27,28)/t12-,13-,15-,16-,18-,19?,20-,40+,41?/m1/s1
• InChIKey: BCKVUBRRMHGJIS-BKPXKXSOSA-N
• XLogP: 1.07
• TPSA: 229.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.54
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide (CID 166976618) is 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide is C[P@]1(=O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)[C@@H]2COP(O)(=S)OC[C@H]2OC(c3ccnc(C(N)=O)c3)[C@H](O1)[C@@H]2O.

What is the InChIKey of 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide?

The InChIKey is BCKVUBRRMHGJIS-BKPXKXSOSA-N. The full InChI is InChI=1S/C23H29N7O9P2S/c1-40(33)35-6-12-5-15(30-10-29-17-21(24)27-9-28-23(17)30)13(12)7-36-41(34,42)37-8-16-18(31)20(39-40)19(38-16)11-2-3-26-14(4-11)22(25)32/h2-4,9-10,12-13,15-16,18-20,31H,5-8H2,1H3,(H2,25,32)(H,34,42)(H2,24,27,28)/t12-,13-,15-,16-,18-,19?,20-,40+,41?/m1/s1.

What are the key properties of 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide?

4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide has a molecular weight of 641.54 g/mol, XLogP of 1.07, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166976618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).