tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate

C17H26N4O8 — CID 54237834

IUPACtert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C17H26N4O8/c1-8(18-16(27)29-17(2,3)4)13(25)19-10-5-6-21(15(26)20-10)14-12(24)11(23)9(7-22)28-14/h5-6,8-9,11-12,14,22-24H,7H2,1-4H3,(H,18,27)(H,19,20,25,26)/t8-,9+,11+,12+,14+/m0/s1
InChIKeyQNVJASBTHPPRLX-XKYXEJCGSA-N
MW414.42 g/mol
LogP-1.29
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 54237834) has the molecular formula C17H26N4O8 and a molecular weight of 414.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID54237834
Molecular FormulaC17H26N4O8
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Nametert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C17H26N4O8/c1-8(18-16(27)29-17(2,3)4)13(25)19-10-5-6-21(15(26)20-10)14-12(24)11(23)9(7-22)28-14/h5-6,8-9,11-12,14,22-24H,7H2,1-4H3,(H,18,27)(H,19,20,25,26)/t8-,9+,11+,12+,14+/m0/s1
InChIKeyQNVJASBTHPPRLX-XKYXEJCGSA-N
XLogP-1.29
TPSA172.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(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
tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 178073742
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456
N-[1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 7291906
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 76806607
N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59837287

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate (CID 54237834) is tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QNVJASBTHPPRLX-XKYXEJCGSA-N. The full InChI is InChI=1S/C17H26N4O8/c1-8(18-16(27)29-17(2,3)4)13(25)19-10-5-6-21(15(26)20-10)14-12(24)11(23)9(7-22)28-14/h5-6,8-9,11-12,14,22-24H,7H2,1-4H3,(H,18,27)(H,19,20,25,26)/t8-,9+,11+,12+,14+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 414.42 g/mol, XLogP of -1.29, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54237834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).