N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide

C30H35FN10O12P2 — CID 171588373

About N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide

N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide (PubChem CID 171588373) has the molecular formula C30H35FN10O12P2 and a molecular weight of 808.61 g/mol. Its IUPAC name is N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide
• PubChem CID: 171588373
• Molecular Formula: C30H35FN10O12P2
• Molecular Weight: 808.61 g/mol
• Exact Mass: 808.19
• IUPAC Name: N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide
• SMILES: C=CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1CO[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)CCC=C)ncnc54)O[C@@H]3COP(=O)(O)O[C@@H]12
• InChI: InChI=1S/C30H35FN10O12P2/c1-3-5-7-19(42)38-26-22-28(34-12-32-26)40(14-36-22)16-9-48-17-10-49-55(46,47)53-25-18(11-50-54(44,45)52-24(16)17)51-30(21(25)31)41-15-37-23-27(33-13-35-29(23)41)39-20(43)8-6-4-2/h3-4,12-18,21,24-25,30H,1-2,5-11H2,(H,44,45)(H,46,47)(H,32,34,38,42)(H,33,35,39,43)/t16-,17-,18-,21-,24+,25-,30-/m1/s1
• InChIKey: BLPBWFHUEZHKID-NLCGJHMDSA-N
• XLogP: 2.67
• TPSA: 275.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide?

The IUPAC name of N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide (CID 171588373) is N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide.

What is the SMILES notation for N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide?

The canonical SMILES for N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide is C=CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1CO[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)CCC=C)ncnc54)O[C@@H]3COP(=O)(O)O[C@@H]12.

What is the InChIKey of N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide?

The InChIKey is BLPBWFHUEZHKID-NLCGJHMDSA-N. The full InChI is InChI=1S/C30H35FN10O12P2/c1-3-5-7-19(42)38-26-22-28(34-12-32-26)40(14-36-22)16-9-48-17-10-49-55(46,47)53-25-18(11-50-54(44,45)52-24(16)17)51-30(21(25)31)41-15-37-23-27(33-13-35-29(23)41)39-20(43)8-6-4-2/h3-4,12-18,21,24-25,30H,1-2,5-11H2,(H,44,45)(H,46,47)(H,32,34,38,42)(H,33,35,39,43)/t16-,17-,18-,21-,24+,25-,30-/m1/s1.

What are the key properties of N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide?

N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide has a molecular weight of 808.61 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,9R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-3,12-dioxo-17-[6-(pent-4-enoylamino)purin-9-yl]-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]purin-6-yl]pent-4-enamide is sourced from PubChem (CID 171588373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).