4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal

C14H23N3O9 — CID 174819905

IUPAC4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal
SMILESNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O=CC(O)C(O)C(O)CO
InChIInChI=1S/C9H13N3O4.C5H10O5/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;6-1-3(8)5(10)4(9)2-7/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1,3-5,7-10H,2H2/t5-,6+,8+;/m0./s1
InChIKeyHKCRTZDYFPEJHV-OERIEOFYSA-N
MW377.35 g/mol
LogP-4.27
Rot. Bonds6

About 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal (PubChem CID 174819905) has the molecular formula C14H23N3O9 and a molecular weight of 377.35 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal
PubChem CID174819905
Molecular FormulaC14H23N3O9
Molecular Weight377.35 g/mol
Exact Mass377.14
IUPAC Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal
SMILESNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O=CC(O)C(O)C(O)CO
InChIInChI=1S/C9H13N3O4.C5H10O5/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;6-1-3(8)5(10)4(9)2-7/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1,3-5,7-10H,2H2/t5-,6+,8+;/m0./s1
InChIKeyHKCRTZDYFPEJHV-OERIEOFYSA-N
XLogP-4.27
TPSA208.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500377.35
LogP ≤ 5-4.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 159747826
4-amino-1-[(2S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 59015693
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal
CID 174735827
4-amino-1-[(5R)-3-[[1-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 143161819
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995
4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 160988595
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal (CID 174819905) is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal is Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O=CC(O)C(O)C(O)CO.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal?
The InChIKey is HKCRTZDYFPEJHV-OERIEOFYSA-N. The full InChI is InChI=1S/C9H13N3O4.C5H10O5/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;6-1-3(8)5(10)4(9)2-7/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1,3-5,7-10H,2H2/t5-,6+,8+;/m0./s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal?
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal has a molecular weight of 377.35 g/mol, XLogP of -4.27, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 174819905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).