3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate

C18H29N3O9 — CID 175943398

IUPAC3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate
SMILESCC(C)(C[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O)C(=O)O.COC(=O)C(C)C
InChIInChI=1S/C13H19N3O7.C5H10O2/c1-13(2,11(19)20)5-6-8(17)9(18)10(23-6)16-4-3-7(15-22)14-12(16)21;1-4(2)5(6)7-3/h3-4,6,8-10,17-18,22H,5H2,1-2H3,(H,19,20)(H,14,15,21);4H,1-3H3/t6-,8-,9-,10-;/m1./s1
InChIKeyJDPOEICSFFXEFD-RQDZQORCSA-N
MW431.44 g/mol
LogP-0.02
Rot. Bonds6

About 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate

3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate (PubChem CID 175943398) has the molecular formula C18H29N3O9 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate.

Molecular Properties

Compound Name3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate
PubChem CID175943398
Molecular FormulaC18H29N3O9
Molecular Weight431.44 g/mol
Exact Mass431.19
IUPAC Name3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate
SMILESCC(C)(C[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O)C(=O)O.COC(=O)C(C)C
InChIInChI=1S/C13H19N3O7.C5H10O2/c1-13(2,11(19)20)5-6-8(17)9(18)10(23-6)16-4-3-7(15-22)14-12(16)21;1-4(2)5(6)7-3/h3-4,6,8-10,17-18,22H,5H2,1-2H3,(H,19,20)(H,14,15,21);4H,1-3H3/t6-,8-,9-,10-;/m1./s1
InChIKeyJDPOEICSFFXEFD-RQDZQORCSA-N
XLogP-0.02
TPSA180.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate with MolForge

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Related Compounds

1-[(2S,3R,4S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 174094847
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-aminoacetate
CID 155606814
CID 155606810
CID 155606810
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2,5-diamino-5-oxopentanoate
CID 155606866
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
CID 167529533
4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 170357912
(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
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-(4-methoxyphenyl)carbamic acid
CID 175360752
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-(2-ethylbutyl)carbamic acid
CID 175155541
[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
CID 172874291

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate?
The IUPAC name of 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate (CID 175943398) is 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate.
What is the SMILES notation for 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate?
The canonical SMILES for 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate is CC(C)(C[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O)C(=O)O.COC(=O)C(C)C.
What is the InChIKey of 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate?
The InChIKey is JDPOEICSFFXEFD-RQDZQORCSA-N. The full InChI is InChI=1S/C13H19N3O7.C5H10O2/c1-13(2,11(19)20)5-6-8(17)9(18)10(23-6)16-4-3-7(15-22)14-12(16)21;1-4(2)5(6)7-3/h3-4,6,8-10,17-18,22H,5H2,1-2H3,(H,19,20)(H,14,15,21);4H,1-3H3/t6-,8-,9-,10-;/m1./s1.
What are the key properties of 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate?
3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate has a molecular weight of 431.44 g/mol, XLogP of -0.02, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]-2,2-dimethylpropanoic acid;methyl 2-methylpropanoate is sourced from PubChem (CID 175943398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).