benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate

C19H22N4O8 — CID 18633283

IUPACbenzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O8/c24-9-12-16(27)15(17(31-12)23-7-6-13(25)22-18(23)28)21-14(26)8-20-19(29)30-10-11-4-2-1-3-5-11/h1-7,12,15-17,24,27H,8-10H2,(H,20,29)(H,21,26)(H,22,25,28)/t12-,15-,16-,17-/m1/s1
InChIKeyNMSRHDWIVROQAF-BASLNEPJSA-N
MW434.41 g/mol
LogP-1.80
Rot. Bonds7

About benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 18633283) has the molecular formula C19H22N4O8 and a molecular weight of 434.41 g/mol. Its IUPAC name is benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate
PubChem CID18633283
Molecular FormulaC19H22N4O8
Molecular Weight434.41 g/mol
Exact Mass434.14
IUPAC Namebenzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O8/c24-9-12-16(27)15(17(31-12)23-7-6-13(25)22-18(23)28)21-14(26)8-20-19(29)30-10-11-4-2-1-3-5-11/h1-7,12,15-17,24,27H,8-10H2,(H,20,29)(H,21,26)(H,22,25,28)/t12-,15-,16-,17-/m1/s1
InChIKeyNMSRHDWIVROQAF-BASLNEPJSA-N
XLogP-1.80
TPSA171.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10520618
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]phosphonic acid
CID 175676555
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
N-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 153295584
1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419
1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529
N-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]acetamide
CID 21158747

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate (CID 18633283) is benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is NMSRHDWIVROQAF-BASLNEPJSA-N. The full InChI is InChI=1S/C19H22N4O8/c24-9-12-16(27)15(17(31-12)23-7-6-13(25)22-18(23)28)21-14(26)8-20-19(29)30-10-11-4-2-1-3-5-11/h1-7,12,15-17,24,27H,8-10H2,(H,20,29)(H,21,26)(H,22,25,28)/t12-,15-,16-,17-/m1/s1.
What are the key properties of benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 434.41 g/mol, XLogP of -1.80, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18633283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).