4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one

C17H21N3O4 — CID 91146783

IUPAC4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
SMILESC#CCCCCC#Cc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C17H21N3O4/c1-2-3-4-5-6-7-8-12-10-20(17(23)19-16(12)18)15-9-13(22)14(11-21)24-15/h1,10,13-15,21-22H,3-6,9,11H2,(H2,18,19,23)/t13?,14-,15-/m1/s1
InChIKeyIKKJFCHDCANYLU-JVIGXAJISA-N
MW331.37 g/mol
LogP0.01
Rot. Bonds5

About 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one (PubChem CID 91146783) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
PubChem CID91146783
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
SMILESC#CCCCCC#Cc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C17H21N3O4/c1-2-3-4-5-6-7-8-12-10-20(17(23)19-16(12)18)15-9-13(22)14(11-21)24-15/h1,10,13-15,21-22H,3-6,9,11H2,(H2,18,19,23)/t13?,14-,15-/m1/s1
InChIKeyIKKJFCHDCANYLU-JVIGXAJISA-N
XLogP0.01
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
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
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 22211307
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one
CID 22209740
ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate
CID 142195856
[[(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
tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate
CID 59336550
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one (CID 91146783) is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one is C#CCCCCC#Cc1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one?
The InChIKey is IKKJFCHDCANYLU-JVIGXAJISA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-3-4-5-6-7-8-12-10-20(17(23)19-16(12)18)15-9-13(22)14(11-21)24-15/h1,10,13-15,21-22H,3-6,9,11H2,(H2,18,19,23)/t13?,14-,15-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one?
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one has a molecular weight of 331.37 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one is sourced from PubChem (CID 91146783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).