4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one

C13H22N4O5 — CID 170356368

IUPAC4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
SMILESCOC1C(O)[C@@H](C(O)CCCN)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C13H22N4O5/c1-21-11-9(19)10(7(18)3-2-5-14)22-12(11)17-6-4-8(15)16-13(17)20/h4,6-7,9-12,18-19H,2-3,5,14H2,1H3,(H2,15,16,20)/t7?,9?,10-,11?,12-/m1/s1
InChIKeyITSZYFJEOMNQBC-XKOZBIGJSA-N
MW314.34 g/mol
LogP-1.80
Rot. Bonds6

About 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 170356368) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
PubChem CID170356368
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
SMILESCOC1C(O)[C@@H](C(O)CCCN)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C13H22N4O5/c1-21-11-9(19)10(7(18)3-2-5-14)22-12(11)17-6-4-8(15)16-13(17)20/h4,6-7,9-12,18-19H,2-3,5,14H2,1H3,(H2,15,16,20)/t7?,9?,10-,11?,12-/m1/s1
InChIKeyITSZYFJEOMNQBC-XKOZBIGJSA-N
XLogP-1.80
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

1-[(2R,3S,4S,5R)-5-[(1S)-4-amino-1-hydroxybutyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174105325
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 143830951
4-amino-1-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 71210588
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
CID 70999496
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
4-amino-1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 70842179
sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate
CID 54763529
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate
CID 18392851
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 46211254

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one (CID 170356368) is 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one is COC1C(O)[C@@H](C(O)CCCN)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is ITSZYFJEOMNQBC-XKOZBIGJSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-21-11-9(19)10(7(18)3-2-5-14)22-12(11)17-6-4-8(15)16-13(17)20/h4,6-7,9-12,18-19H,2-3,5,14H2,1H3,(H2,15,16,20)/t7?,9?,10-,11?,12-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 314.34 g/mol, XLogP of -1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 170356368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).