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

C12H18N4O8 — CID 53241413

IUPAC4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
SMILESNc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C8H12N4O4.C4H6O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6;5-3(6)1-2-4(7)8/h3-6,13-14H,1-2H2,(H2,9,11,15);1-2H2,(H,5,6)(H,7,8)/t4-,5+,6+;/m0./s1
InChIKeyFCLFOPYUJBHHMN-FPKZOZHISA-N
MW346.30 g/mol
LogP-2.20
Rot. Bonds5

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

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid (PubChem CID 53241413) has the molecular formula C12H18N4O8 and a molecular weight of 346.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
PubChem CID53241413
Molecular FormulaC12H18N4O8
Molecular Weight346.30 g/mol
Exact Mass346.11
IUPAC Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
SMILESNc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C8H12N4O4.C4H6O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6;5-3(6)1-2-4(7)8/h3-6,13-14H,1-2H2,(H2,9,11,15);1-2H2,(H,5,6)(H,7,8)/t4-,5+,6+;/m0./s1
InChIKeyFCLFOPYUJBHHMN-FPKZOZHISA-N
XLogP-2.20
TPSA198.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 5-2.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
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
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)-1,3,5-triazin-2-one
CID 123274852
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 25229671
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
6-amino-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 131850230
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
(2R,3S,5S)-5-(2-aminopurin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 102301563
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid (CID 53241413) is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid is Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O=C(O)CCC(=O)O.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid?
The InChIKey is FCLFOPYUJBHHMN-FPKZOZHISA-N. The full InChI is InChI=1S/C8H12N4O4.C4H6O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6;5-3(6)1-2-4(7)8/h3-6,13-14H,1-2H2,(H2,9,11,15);1-2H2,(H,5,6)(H,7,8)/t4-,5+,6+;/m0./s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid?
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid has a molecular weight of 346.30 g/mol, XLogP of -2.20, 5 rotatable bonds, 5 hydrogen bond donors, and 10 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]-1,3,5-triazin-2-one;butanedioic acid is sourced from PubChem (CID 53241413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).