1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione

C9H15N3O5 — CID 142099538

IUPAC1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(NOC(C)[C@H](O)CO)c(=O)[nH]c1=O
InChIInChI=1S/C9H15N3O5/c1-5-3-12(9(16)10-8(5)15)11-17-6(2)7(14)4-13/h3,6-7,11,13-14H,4H2,1-2H3,(H,10,15,16)/t6?,7-/m1/s1
InChIKeyDDWYFROKVFISQS-COBSHVIPSA-N
MW245.23 g/mol
LogP-1.94
Rot. Bonds5

About 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione

1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione (PubChem CID 142099538) has the molecular formula C9H15N3O5 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione
PubChem CID142099538
Molecular FormulaC9H15N3O5
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(NOC(C)[C@H](O)CO)c(=O)[nH]c1=O
InChIInChI=1S/C9H15N3O5/c1-5-3-12(9(16)10-8(5)15)11-17-6(2)7(14)4-13/h3,6-7,11,13-14H,4H2,1-2H3,(H,10,15,16)/t6?,7-/m1/s1
InChIKeyDDWYFROKVFISQS-COBSHVIPSA-N
XLogP-1.94
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 174006559
5-methyl-1-(2,2,3-trihydroxybutyl)pyrimidine-2,4-dione
CID 69344214
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226
1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 70899020
1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
CID 88616565
[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid
CID 153405660
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
CID 170680091
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
1-[(Z,3S)-4-hydroxy-3-methoxybut-1-enyl]-5-methylpyrimidine-2,4-dione
CID 89429421
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione (CID 142099538) is 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione is Cc1cn(NOC(C)[C@H](O)CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione?
The InChIKey is DDWYFROKVFISQS-COBSHVIPSA-N. The full InChI is InChI=1S/C9H15N3O5/c1-5-3-12(9(16)10-8(5)15)11-17-6(2)7(14)4-13/h3,6-7,11,13-14H,4H2,1-2H3,(H,10,15,16)/t6?,7-/m1/s1.
What are the key properties of 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione?
1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione has a molecular weight of 245.23 g/mol, XLogP of -1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3,4-dihydroxybutan-2-yl]oxyamino]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 142099538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).