2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

C28H44IN4O24P3 — CID 46874763

IUPAC2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESCC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cc(I)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC(CO)C(O)C1O[C@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C28H44IN4O24P3/c1-10(23(41)31-12(3)58(46,47)9-13(26(43)44)4-5-17(36)37)53-22-18(30-11(2)35)27(55-15(7-34)20(22)39)56-60(50,51)57-59(48,49)52-8-16-19(38)21(40)25(54-16)33-6-14(29)24(42)32-28(33)45/h6,10,12-13,15-16,18-22,25,27,34,38-40H,4-5,7-9H2,1-3H3,(H,30,35)(H,31,41)(H,36,37)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H,32,42,45)/t10-,12-,13?,15?,16-,18?,19-,20?,21-,22?,25?,27?/m1/s1
InChIKeyLRJAGMBMPSXEFP-UDPUMDPQSA-N
MW1040.49 g/mol
LogP-3.33
Rot. Bonds21

About 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 46874763) has the molecular formula C28H44IN4O24P3 and a molecular weight of 1040.49 g/mol. Its IUPAC name is 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID46874763
Molecular FormulaC28H44IN4O24P3
Molecular Weight1040.49 g/mol
Exact Mass1040.06
IUPAC Name2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESCC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cc(I)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC(CO)C(O)C1O[C@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C28H44IN4O24P3/c1-10(23(41)31-12(3)58(46,47)9-13(26(43)44)4-5-17(36)37)53-22-18(30-11(2)35)27(55-15(7-34)20(22)39)56-60(50,51)57-59(48,49)52-8-16-19(38)21(40)25(54-16)33-6-14(29)24(42)32-28(33)45/h6,10,12-13,15-16,18-22,25,27,34,38-40H,4-5,7-9H2,1-3H3,(H,30,35)(H,31,41)(H,36,37)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H,32,42,45)/t10-,12-,13?,15?,16-,18?,19-,20?,21-,22?,25?,27?/m1/s1
InChIKeyLRJAGMBMPSXEFP-UDPUMDPQSA-N
XLogP-3.33
TPSA435.86 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.49
LogP ≤ 5-3.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 46874763) is 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cc(I)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC(CO)C(O)C1O[C@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is LRJAGMBMPSXEFP-UDPUMDPQSA-N. The full InChI is InChI=1S/C28H44IN4O24P3/c1-10(23(41)31-12(3)58(46,47)9-13(26(43)44)4-5-17(36)37)53-22-18(30-11(2)35)27(55-15(7-34)20(22)39)56-60(50,51)57-59(48,49)52-8-16-19(38)21(40)25(54-16)33-6-14(29)24(42)32-28(33)45/h6,10,12-13,15-16,18-22,25,27,34,38-40H,4-5,7-9H2,1-3H3,(H,30,35)(H,31,41)(H,36,37)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H,32,42,45)/t10-,12-,13?,15?,16-,18?,19-,20?,21-,22?,25?,27?/m1/s1.
What are the key properties of 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 1040.49 g/mol, XLogP of -3.33, 21 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 46874763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).