2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide

C15H23IN3O8P — CID 10459681

IUPAC2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide
SMILESCCOP(=O)(CC(=O)NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O)OCC
InChIInChI=1S/C15H23IN3O8P/c1-3-25-28(24,26-4-2)8-12(21)17-6-11-10(20)5-13(27-11)19-7-9(16)14(22)18-15(19)23/h7,10-11,13,20H,3-6,8H2,1-2H3,(H,17,21)(H,18,22,23)/t10-,11+,13+/m0/s1
InChIKeyMJTAMDXPVVMDDX-DMDPSCGWSA-N
MW531.24 g/mol
LogP0.17
Rot. Bonds9

About 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide

2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide (PubChem CID 10459681) has the molecular formula C15H23IN3O8P and a molecular weight of 531.24 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide
PubChem CID10459681
Molecular FormulaC15H23IN3O8P
Molecular Weight531.24 g/mol
Exact Mass531.03
IUPAC Name2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide
SMILESCCOP(=O)(CC(=O)NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O)OCC
InChIInChI=1S/C15H23IN3O8P/c1-3-25-28(24,26-4-2)8-12(21)17-6-11-10(20)5-13(27-11)19-7-9(16)14(22)18-15(19)23/h7,10-11,13,20H,3-6,8H2,1-2H3,(H,17,21)(H,18,22,23)/t10-,11+,13+/m0/s1
InChIKeyMJTAMDXPVVMDDX-DMDPSCGWSA-N
XLogP0.17
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.24
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 6030
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Mrs2782
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((2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl trihydrogen diphosphate
CID 45104519
2'-Deoxy-5'-O-[(S)-Hydroxy(Phosphonomethyl)phosphoryl]uridine
CID 16741197
6-Iodouridine 5'-monophosphate
CID 16040156
Mrs2693
CID 44415771
({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
CID 9830339

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide (CID 10459681) is 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide is CCOP(=O)(CC(=O)NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide?
The InChIKey is MJTAMDXPVVMDDX-DMDPSCGWSA-N. The full InChI is InChI=1S/C15H23IN3O8P/c1-3-25-28(24,26-4-2)8-12(21)17-6-11-10(20)5-13(27-11)19-7-9(16)14(22)18-15(19)23/h7,10-11,13,20H,3-6,8H2,1-2H3,(H,17,21)(H,18,22,23)/t10-,11+,13+/m0/s1.
What are the key properties of 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide?
2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide has a molecular weight of 531.24 g/mol, XLogP of 0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 10459681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).