(3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid

C24H30N6O12 — CID 56969472

IUPAC(3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H30N6O12/c1-9-6-29(23(39)27-19(9)35)15-3-11(14(8-31)41-15)25-21(37)12(4-17(33)34)26-22(38)18-13(32)5-16(42-18)30-7-10(2)20(36)28-24(30)40/h6-7,11-16,18,31-32H,3-5,8H2,1-2H3,(H,25,37)(H,26,38)(H,33,34)(H,27,35,39)(H,28,36,40)/t11-,12-,13-,14+,15+,16+,18-/m0/s1
InChIKeyUMXCOIPNCQEDEY-VPPZTRAWSA-N
MW594.53 g/mol
LogP-3.92
Rot. Bonds9

About (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 56969472) has the molecular formula C24H30N6O12 and a molecular weight of 594.53 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid
PubChem CID56969472
Molecular FormulaC24H30N6O12
Molecular Weight594.53 g/mol
Exact Mass594.19
IUPAC Name(3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H30N6O12/c1-9-6-29(23(39)27-19(9)35)15-3-11(14(8-31)41-15)25-21(37)12(4-17(33)34)26-22(38)18-13(32)5-16(42-18)30-7-10(2)20(36)28-24(30)40/h6-7,11-16,18,31-32H,3-5,8H2,1-2H3,(H,25,37)(H,26,38)(H,33,34)(H,27,35,39)(H,28,36,40)/t11-,12-,13-,14+,15+,16+,18-/m0/s1
InChIKeyUMXCOIPNCQEDEY-VPPZTRAWSA-N
XLogP-3.92
TPSA264.14 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 5-3.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-2-oxoacetic acid
CID 44552271
2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
CID 56975476
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-(methylamino)acetamide
CID 14515603
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]morpholine-4-carboxamide
CID 45378848
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(methoxyamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 500209
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]azaniumylideneazanide
CID 6393898
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid (CID 56969472) is (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is UMXCOIPNCQEDEY-VPPZTRAWSA-N. The full InChI is InChI=1S/C24H30N6O12/c1-9-6-29(23(39)27-19(9)35)15-3-11(14(8-31)41-15)25-21(37)12(4-17(33)34)26-22(38)18-13(32)5-16(42-18)30-7-10(2)20(36)28-24(30)40/h6-7,11-16,18,31-32H,3-5,8H2,1-2H3,(H,25,37)(H,26,38)(H,33,34)(H,27,35,39)(H,28,36,40)/t11-,12-,13-,14+,15+,16+,18-/m0/s1.
What are the key properties of (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 594.53 g/mol, XLogP of -3.92, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]-4-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 56969472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).