[(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

C24H29FN10O6P+ — CID 166730120

IUPAC[(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OC[C@@H]1CC[C@H](n2cnc3c(NC/C=C/CNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)C[C@H]4F)ncnc32)O1
InChIInChI=1S/C24H28FN10O6P/c25-16-7-15(8-36)41-24(16)35-13-33-19-21(29-11-31-23(19)35)27-6-2-1-5-26-20-18-22(30-10-28-20)34(12-32-18)17-4-3-14(40-17)9-39-42(37)38/h1-2,10-17,24,36H,3-9H2,(H2-,26,27,28,29,30,31,37,38)/p+1/b2-1+/t14-,15-,16+,17+,24+/m0/s1
InChIKeyHXTWDLOJYPBQKP-HQXGYECCSA-O
MW603.53 g/mol
LogP2.01
Rot. Bonds12

About [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 166730120) has the molecular formula C24H29FN10O6P+ and a molecular weight of 603.53 g/mol. Its IUPAC name is [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
PubChem CID166730120
Molecular FormulaC24H29FN10O6P+
Molecular Weight603.53 g/mol
Exact Mass603.20
IUPAC Name[(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OC[C@@H]1CC[C@H](n2cnc3c(NC/C=C/CNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)C[C@H]4F)ncnc32)O1
InChIInChI=1S/C24H28FN10O6P/c25-16-7-15(8-36)41-24(16)35-13-33-19-21(29-11-31-23(19)35)27-6-2-1-5-26-20-18-22(30-10-28-20)34(12-32-18)17-4-3-14(40-17)9-39-42(37)38/h1-2,10-17,24,36H,3-9H2,(H2-,26,27,28,29,30,31,37,38)/p+1/b2-1+/t14-,15-,16+,17+,24+/m0/s1
InChIKeyHXTWDLOJYPBQKP-HQXGYECCSA-O
XLogP2.01
TPSA196.48 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.53
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-fluoro-5-[6-[[(E)-4-[[9-[(3R,5R)-3-fluoro-5-(hydroxymethyl)-4-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 155139223
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
[(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 166841375
[(2S,4S,5R)-4-fluoro-5-[6-(trifluoromethyl)purin-9-yl]oxolan-2-yl]methanol
CID 54381123
[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] acetate
CID 54449040
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 167072674
[(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 129102857
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium
CID 158020400

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 166730120) is [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium is O=[P+](O)OC[C@@H]1CC[C@H](n2cnc3c(NC/C=C/CNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)C[C@H]4F)ncnc32)O1.
What is the InChIKey of [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
The InChIKey is HXTWDLOJYPBQKP-HQXGYECCSA-O. The full InChI is InChI=1S/C24H28FN10O6P/c25-16-7-15(8-36)41-24(16)35-13-33-19-21(29-11-31-23(19)35)27-6-2-1-5-26-20-18-22(30-10-28-20)34(12-32-18)17-4-3-14(40-17)9-39-42(37)38/h1-2,10-17,24,36H,3-9H2,(H2-,26,27,28,29,30,31,37,38)/p+1/b2-1+/t14-,15-,16+,17+,24+/m0/s1.
What are the key properties of [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium?
[(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 603.53 g/mol, XLogP of 2.01, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[6-[[(E)-4-[[9-[(2R,3R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 166730120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).