[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate

C17H25N3O10 — CID 172874291

IUPAC[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)O[C@@H]1[C@H](OC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(NO)nc1=O
InChIInChI=1S/C17H25N3O10/c1-8(2)26-16(23)29-12-10(7-21)28-14(13(12)30-17(24)27-9(3)4)20-6-5-11(19-25)18-15(20)22/h5-6,8-10,12-14,21,25H,7H2,1-4H3,(H,18,19,22)/t10-,12-,13-,14-/m1/s1
InChIKeyDLWMEBWXSOSHFT-FMKGYKFTSA-N
MW431.40 g/mol
LogP0.79
Rot. Bonds7

About [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate

[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate (PubChem CID 172874291) has the molecular formula C17H25N3O10 and a molecular weight of 431.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
PubChem CID172874291
Molecular FormulaC17H25N3O10
Molecular Weight431.40 g/mol
Exact Mass431.15
IUPAC Name[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)O[C@@H]1[C@H](OC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(NO)nc1=O
InChIInChI=1S/C17H25N3O10/c1-8(2)26-16(23)29-12-10(7-21)28-14(13(12)30-17(24)27-9(3)4)20-6-5-11(19-25)18-15(20)22/h5-6,8-10,12-14,21,25H,7H2,1-4H3,(H,18,19,22)/t10-,12-,13-,14-/m1/s1
InChIKeyDLWMEBWXSOSHFT-FMKGYKFTSA-N
XLogP0.79
TPSA167.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
CID 54357804
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
1-[(2S,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 56624884
1-[(2S,3R,4S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 174094847
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-aminoacetate
CID 155606814
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169066976
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169173352
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate
CID 176614552
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2R)-2-methylbutanoate
CID 166560290

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate?
The IUPAC name of [(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) is [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate is CC(C)OC(=O)O[C@@H]1[C@H](OC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(NO)nc1=O.
What is the InChIKey of [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate?
The InChIKey is DLWMEBWXSOSHFT-FMKGYKFTSA-N. The full InChI is InChI=1S/C17H25N3O10/c1-8(2)26-16(23)29-12-10(7-21)28-14(13(12)30-17(24)27-9(3)4)20-6-5-11(19-25)18-15(20)22/h5-6,8-10,12-14,21,25H,7H2,1-4H3,(H,18,19,22)/t10-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate?
[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate has a molecular weight of 431.40 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 172874291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).