(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

C28H38N8O18 — CID 171348003

IUPAC(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
SMILESO=C(NCCNC(=O)[C@@H](O)[C@H](O)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H38N8O18/c37-11-1-5-35(27(51)33-11)25-19(45)13(39)9(53-25)7-31-23(49)17(43)15(41)21(47)29-3-4-30-22(48)16(42)18(44)24(50)32-8-10-14(40)20(46)26(54-10)36-6-2-12(38)34-28(36)52/h1-2,5-6,9-10,13-20,25-26,39-46H,3-4,7-8H2,(H,29,47)(H,30,48)(H,31,49)(H,32,50)(H,33,37,51)(H,34,38,52)/t9-,10-,13-,14-,15+,16+,17+,18+,19-,20-,25-,26-/m1/s1
InChIKeyBRULRSPAJUUMPJ-VQFIEWBZSA-N
MW774.65 g/mol
LogP-10.77
Rot. Bonds15

About (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

(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 (PubChem CID 171348003) has the molecular formula C28H38N8O18 and a molecular weight of 774.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171348003
Molecular FormulaC28H38N8O18
Molecular Weight774.65 g/mol
Exact Mass774.23
IUPAC Name(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
SMILESO=C(NCCNC(=O)[C@@H](O)[C@H](O)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H38N8O18/c37-11-1-5-35(27(51)33-11)25-19(45)13(39)9(53-25)7-31-23(49)17(43)15(41)21(47)29-3-4-30-22(48)16(42)18(44)24(50)32-8-10-14(40)20(46)26(54-10)36-6-2-12(38)34-28(36)52/h1-2,5-6,9-10,13-20,25-26,39-46H,3-4,7-8H2,(H,29,47)(H,30,48)(H,31,49)(H,32,50)(H,33,37,51)(H,34,38,52)/t9-,10-,13-,14-,15+,16+,17+,18+,19-,20-,25-,26-/m1/s1
InChIKeyBRULRSPAJUUMPJ-VQFIEWBZSA-N
XLogP-10.77
TPSA406.42 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.65
LogP ≤ 5-10.77
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (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 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
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
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
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
N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-hydroxy-4-(4-methoxyphenyl)butanamide
CID 54305757
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCNC(=O)[C@@H](O)[C@H](O)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BRULRSPAJUUMPJ-VQFIEWBZSA-N. The full InChI is InChI=1S/C28H38N8O18/c37-11-1-5-35(27(51)33-11)25-19(45)13(39)9(53-25)7-31-23(49)17(43)15(41)21(47)29-3-4-30-22(48)16(42)18(44)24(50)32-8-10-14(40)20(46)26(54-10)36-6-2-12(38)34-28(36)52/h1-2,5-6,9-10,13-20,25-26,39-46H,3-4,7-8H2,(H,29,47)(H,30,48)(H,31,49)(H,32,50)(H,33,37,51)(H,34,38,52)/t9-,10-,13-,14-,15+,16+,17+,18+,19-,20-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 774.65 g/mol, XLogP of -10.77, 15 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171348003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).