2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate

C24H32N6O15 — CID 171355225

IUPAC2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)OCCOCCOC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H32N6O15/c31-13-1-3-29(21(37)27-13)19-17(35)15(33)11(44-19)9-25-23(39)42-7-5-41-6-8-43-24(40)26-10-12-16(34)18(36)20(45-12)30-4-2-14(32)28-22(30)38/h1-4,11-12,15-20,33-36H,5-10H2,(H,25,39)(H,26,40)(H,27,31,37)(H,28,32,38)/t11-,12+,15-,16+,17-,18+,19-,20+
InChIKeyYKQSJLQMMHTXRJ-YTKXNAIBSA-N
MW644.55 g/mol
LogP-5.21
Rot. Bonds12

About 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate

2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate (PubChem CID 171355225) has the molecular formula C24H32N6O15 and a molecular weight of 644.55 g/mol. Its IUPAC name is 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Name2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate
PubChem CID171355225
Molecular FormulaC24H32N6O15
Molecular Weight644.55 g/mol
Exact Mass644.19
IUPAC Name2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)OCCOCCOC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H32N6O15/c31-13-1-3-29(21(37)27-13)19-17(35)15(33)11(44-19)9-25-23(39)42-7-5-41-6-8-43-24(40)26-10-12-16(34)18(36)20(45-12)30-4-2-14(32)28-22(30)38/h1-4,11-12,15-20,33-36H,5-10H2,(H,25,39)(H,26,40)(H,27,31,37)(H,28,32,38)/t11-,12+,15-,16+,17-,18+,19-,20+
InChIKeyYKQSJLQMMHTXRJ-YTKXNAIBSA-N
XLogP-5.21
TPSA294.99 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.55
LogP ≤ 5-5.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate with MolForge

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Related Compounds

N-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 163464564
(2S,3S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[2-[[(2S,3S)-4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethyl]-2,3-dihydroxybutanediamide
CID 171348003
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate
CID 51354907
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
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-[(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
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate?
The IUPAC name of 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate (CID 171355225) is 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate.
What is the SMILES notation for 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate?
The canonical SMILES for 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate is O=C(NC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)OCCOCCOC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate?
The InChIKey is YKQSJLQMMHTXRJ-YTKXNAIBSA-N. The full InChI is InChI=1S/C24H32N6O15/c31-13-1-3-29(21(37)27-13)19-17(35)15(33)11(44-19)9-25-23(39)42-7-5-41-6-8-43-24(40)26-10-12-16(34)18(36)20(45-12)30-4-2-14(32)28-22(30)38/h1-4,11-12,15-20,33-36H,5-10H2,(H,25,39)(H,26,40)(H,27,31,37)(H,28,32,38)/t11-,12+,15-,16+,17-,18+,19-,20+.
What are the key properties of 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate?
2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate has a molecular weight of 644.55 g/mol, XLogP of -5.21, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 171355225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).