4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide

C22H25FN7O8P2S2+ — CID 139389841

About 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide

4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide (PubChem CID 139389841) has the molecular formula C22H25FN7O8P2S2+ and a molecular weight of 660.56 g/mol. Its IUPAC name is 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide
• PubChem CID: 139389841
• Molecular Formula: C22H25FN7O8P2S2+
• Molecular Weight: 660.56 g/mol
• Exact Mass: 660.07
• IUPAC Name: 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide
• SMILES: NC(=O)c1cc([C@@H]2C[C@@H]3CO[P+](=O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(SS)OC[C@H]32)ccn1
• InChI: InChI=1S/C22H24FN7O8P2S2/c23-16-18-15(37-22(16)30-9-29-17-19(24)27-8-28-21(17)30)7-36-40(33,42-41)35-6-13-11(5-34-39(32)38-18)3-12(13)10-1-2-26-14(4-10)20(25)31/h1-2,4,8-9,11-13,15-16,18,22H,3,5-7H2,(H4-,24,25,27,28,31,41)/p+1/t11-,12+,13-,15-,16+,18-,22-,40?/m1/s1
• InChIKey: NAUPWTBEQNDBJW-JWEMNLBCSA-O
• XLogP: 3.35
• TPSA: 205.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide (CID 139389841) is 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide is NC(=O)c1cc([C@@H]2C[C@@H]3CO[P+](=O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(SS)OC[C@H]32)ccn1.

What is the InChIKey of 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide?

The InChIKey is NAUPWTBEQNDBJW-JWEMNLBCSA-O. The full InChI is InChI=1S/C22H24FN7O8P2S2/c23-16-18-15(37-22(16)30-9-29-17-19(24)27-8-28-21(17)30)7-36-40(33,42-41)35-6-13-11(5-34-39(32)38-18)3-12(13)10-1-2-26-14(4-10)20(25)31/h1-2,4,8-9,11-13,15-16,18,22H,3,5-7H2,(H4-,24,25,27,28,31,41)/p+1/t11-,12+,13-,15-,16+,18-,22-,40?/m1/s1.

What are the key properties of 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide?

4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide has a molecular weight of 660.56 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 139389841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).