2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid

C36H49N9O12S — CID 45138239

IUPAC2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESCc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cn2cc(-c3ccc(C(C(=O)O)N4CCCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O
InChIInChI=1S/C36H49N9O12S/c1-23-16-44(29-15-27(47)28(21-46)58-29)36(57)45(34(23)54)22-43-17-26(37-38-43)24-3-5-25(6-4-24)33(35(55)56)42-8-2-7-39(18-30(48)49)9-10-40(19-31(50)51)11-12-41(13-14-42)20-32(52)53/h3-6,16-17,27-29,33,46-47H,2,7-15,18-22H2,1H3,(H,48,49)(H,50,51)(H,52,53)(H,55,56)/t27?,28-,29?,33?/m1/s1
InChIKeyVPIULPYHFIRIJO-ZUAJOMMKSA-N
MW831.91 g/mol
LogP-1.57
Rot. Bonds14

About 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid

2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (PubChem CID 45138239) has the molecular formula C36H49N9O12S and a molecular weight of 831.91 g/mol. Its IUPAC name is 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
PubChem CID45138239
Molecular FormulaC36H49N9O12S
Molecular Weight831.91 g/mol
Exact Mass831.32
IUPAC Name2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESCc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cn2cc(-c3ccc(C(C(=O)O)N4CCCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O
InChIInChI=1S/C36H49N9O12S/c1-23-16-44(29-15-27(47)28(21-46)58-29)36(57)45(34(23)54)22-43-17-26(37-38-43)24-3-5-25(6-4-24)33(35(55)56)42-8-2-7-39(18-30(48)49)9-10-40(19-31(50)51)11-12-41(13-14-42)20-32(52)53/h3-6,16-17,27-29,33,46-47H,2,7-15,18-22H2,1H3,(H,48,49)(H,50,51)(H,52,53)(H,55,56)/t27?,28-,29?,33?/m1/s1
InChIKeyVPIULPYHFIRIJO-ZUAJOMMKSA-N
XLogP-1.57
TPSA277.33 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.91
LogP ≤ 5-1.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (CID 45138239) is 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cn2cc(-c3ccc(C(C(=O)O)N4CCCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O.
What is the InChIKey of 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The InChIKey is VPIULPYHFIRIJO-ZUAJOMMKSA-N. The full InChI is InChI=1S/C36H49N9O12S/c1-23-16-44(29-15-27(47)28(21-46)58-29)36(57)45(34(23)54)22-43-17-26(37-38-43)24-3-5-25(6-4-24)33(35(55)56)42-8-2-7-39(18-30(48)49)9-10-40(19-31(50)51)11-12-41(13-14-42)20-32(52)53/h3-6,16-17,27-29,33,46-47H,2,7-15,18-22H2,1H3,(H,48,49)(H,50,51)(H,52,53)(H,55,56)/t27?,28-,29?,33?/m1/s1.
What are the key properties of 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid has a molecular weight of 831.91 g/mol, XLogP of -1.57, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is sourced from PubChem (CID 45138239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).