[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate

C18H21N3O7 — CID 167529533

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21N3O7/c22-14(7-6-11-4-2-1-3-5-11)27-10-12-15(23)16(24)17(28-12)21-9-8-13(20-26)19-18(21)25/h1-5,8-9,12,15-17,23-24,26H,6-7,10H2,(H,19,20,25)/t12-,15-,16-,17-/m1/s1
InChIKeyUNLPWQLRBCCFPQ-BASLNEPJSA-N
MW391.38 g/mol
LogP-0.16
Rot. Bonds7

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate (PubChem CID 167529533) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
PubChem CID167529533
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21N3O7/c22-14(7-6-11-4-2-1-3-5-11)27-10-12-15(23)16(24)17(28-12)21-9-8-13(20-26)19-18(21)25/h1-5,8-9,12,15-17,23-24,26H,6-7,10H2,(H,19,20,25)/t12-,15-,16-,17-/m1/s1
InChIKeyUNLPWQLRBCCFPQ-BASLNEPJSA-N
XLogP-0.16
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-aminoacetate
CID 155606814
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
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
(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
[3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate
CID 76802981
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
[(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492744
2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 168890671
1-[(2S,3R,4S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 174094847
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethylamino)pyrimidin-2-one
CID 22838636
5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 168890670

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate (CID 167529533) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate is O=C(CCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate?
The InChIKey is UNLPWQLRBCCFPQ-BASLNEPJSA-N. The full InChI is InChI=1S/C18H21N3O7/c22-14(7-6-11-4-2-1-3-5-11)27-10-12-15(23)16(24)17(28-12)21-9-8-13(20-26)19-18(21)25/h1-5,8-9,12,15-17,23-24,26H,6-7,10H2,(H,19,20,25)/t12-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate has a molecular weight of 391.38 g/mol, XLogP of -0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate is sourced from PubChem (CID 167529533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).