2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid

C14H20N4O8 — CID 76806607

IUPAC2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)C(=O)O
InChIInChI=1S/C14H20N4O8/c15-6(13(23)24)1-2-9(20)16-8-3-4-18(14(25)17-8)12-11(22)10(21)7(5-19)26-12/h3-4,6-7,10-12,19,21-22H,1-2,5,15H2,(H,23,24)(H,16,17,20,25)
InChIKeyHVRCKAKQOIKSHK-UHFFFAOYSA-N
MW372.33 g/mol
LogP-3.01
Rot. Bonds7

About 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid (PubChem CID 76806607) has the molecular formula C14H20N4O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
PubChem CID76806607
Molecular FormulaC14H20N4O8
Molecular Weight372.33 g/mol
Exact Mass372.13
IUPAC Name2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)C(=O)O
InChIInChI=1S/C14H20N4O8/c15-6(13(23)24)1-2-9(20)16-8-3-4-18(14(25)17-8)12-11(22)10(21)7(5-19)26-12/h3-4,6-7,10-12,19,21-22H,1-2,5,15H2,(H,23,24)(H,16,17,20,25)
InChIKeyHVRCKAKQOIKSHK-UHFFFAOYSA-N
XLogP-3.01
TPSA197.23 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.33
LogP ≤ 5-3.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075241
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(2S)-2-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075243
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
(2S)-2-amino-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 11948635
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
ethyl 4-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 91476096
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
(2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 170600554

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid (CID 76806607) is 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid?
The InChIKey is HVRCKAKQOIKSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O8/c15-6(13(23)24)1-2-9(20)16-8-3-4-18(14(25)17-8)12-11(22)10(21)7(5-19)26-12/h3-4,6-7,10-12,19,21-22H,1-2,5,15H2,(H,23,24)(H,16,17,20,25).
What are the key properties of 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid has a molecular weight of 372.33 g/mol, XLogP of -3.01, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 76806607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).