[[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol

C23H33N4O3PS — CID 177175795

IUPAC[[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol
SMILESC#CCCCCC#Cc1cn([C@H]2CC[C@@H](CNPS)O2)c(=O)nc1N.C#CCCCCO
InChIInChI=1S/C17H23N4O2PS.C6H10O/c1-2-3-4-5-6-7-8-13-12-21(17(22)20-16(13)18)15-10-9-14(23-15)11-19-24-25;1-2-3-4-5-6-7/h1,12,14-15,19,24-25H,3-6,9-11H2,(H2,18,20,22);1,7H,3-6H2/t14-,15+;/m0./s1
InChIKeyFLIWGBILXSWVHX-LDXVYITESA-N
MW476.58 g/mol
LogP2.86
Rot. Bonds10

About [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol

[[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol (PubChem CID 177175795) has the molecular formula C23H33N4O3PS and a molecular weight of 476.58 g/mol. Its IUPAC name is [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol.

Molecular Properties

Compound Name[[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol
PubChem CID177175795
Molecular FormulaC23H33N4O3PS
Molecular Weight476.58 g/mol
Exact Mass476.20
IUPAC Name[[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol
SMILESC#CCCCCC#Cc1cn([C@H]2CC[C@@H](CNPS)O2)c(=O)nc1N.C#CCCCCO
InChIInChI=1S/C17H23N4O2PS.C6H10O/c1-2-3-4-5-6-7-8-13-12-21(17(22)20-16(13)18)15-10-9-14(23-15)11-19-24-25;1-2-3-4-5-6-7/h1,12,14-15,19,24-25H,3-6,9-11H2,(H2,18,20,22);1,7H,3-6H2/t14-,15+;/m0./s1
InChIKeyFLIWGBILXSWVHX-LDXVYITESA-N
XLogP2.86
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol with MolForge

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Related Compounds

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 14630106
4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
CID 121487041
4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid
CID 173190875
4-amino-5-bromo-1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 139418545
4-amino-1-[5-(2-hydroxyethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one
CID 139418555
4-amino-5-[(E)-3-aminoprop-1-enyl]-1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 139418551
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one
CID 59883266
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
N-[6-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]hex-5-ynyl]-2,2,2-trifluoroacetamide
CID 56997855
N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide
CID 18661133

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol?
The IUPAC name of [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol (CID 177175795) is [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol.
What is the SMILES notation for [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol?
The canonical SMILES for [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol is C#CCCCCC#Cc1cn([C@H]2CC[C@@H](CNPS)O2)c(=O)nc1N.C#CCCCCO.
What is the InChIKey of [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol?
The InChIKey is FLIWGBILXSWVHX-LDXVYITESA-N. The full InChI is InChI=1S/C17H23N4O2PS.C6H10O/c1-2-3-4-5-6-7-8-13-12-21(17(22)20-16(13)18)15-10-9-14(23-15)11-19-24-25;1-2-3-4-5-6-7/h1,12,14-15,19,24-25H,3-6,9-11H2,(H2,18,20,22);1,7H,3-6H2/t14-,15+;/m0./s1.
What are the key properties of [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol?
[[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol has a molecular weight of 476.58 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol is sourced from PubChem (CID 177175795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).