methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate

C14H22N3O15P3 — CID 58271907

IUPACmethyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C14H22N3O15P3/c1-28-13(19)5-3-11(18)15-10-6-7-17(14(20)16-10)12-4-2-9(30-12)8-29-34(24,25)32-35(26,27)31-33(21,22)23/h6-7,9,12H,2-5,8H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H,15,16,18,20)/t9-,12+/m0/s1
InChIKeyRUAGUKKYSALIJM-JOYOIKCWSA-N
MW565.26 g/mol
LogP0.16
Rot. Bonds12

About methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate

methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (PubChem CID 58271907) has the molecular formula C14H22N3O15P3 and a molecular weight of 565.26 g/mol. Its IUPAC name is methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
PubChem CID58271907
Molecular FormulaC14H22N3O15P3
Molecular Weight565.26 g/mol
Exact Mass565.03
IUPAC Namemethyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C14H22N3O15P3/c1-28-13(19)5-3-11(18)15-10-6-7-17(14(20)16-10)12-4-2-9(30-12)8-29-34(24,25)32-35(26,27)31-33(21,22)23/h6-7,9,12H,2-5,8H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H,15,16,18,20)/t9-,12+/m0/s1
InChIKeyRUAGUKKYSALIJM-JOYOIKCWSA-N
XLogP0.16
TPSA259.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.26
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 51051543
[(2S,5R)-5-[2-oxo-4-[[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 53382096
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[(2R,3S,4R,5R)-5-[4-(henicosanoylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 86735659
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
[(2S,5R)-5-[4-[[4-[4-(methylamino)butanoyloxymethoxy]-4-oxobutanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 146031052
[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
CID 20742980
[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146173739

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (CID 58271907) is methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.
What is the InChIKey of methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The InChIKey is RUAGUKKYSALIJM-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H22N3O15P3/c1-28-13(19)5-3-11(18)15-10-6-7-17(14(20)16-10)12-4-2-9(30-12)8-29-34(24,25)32-35(26,27)31-33(21,22)23/h6-7,9,12H,2-5,8H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H,15,16,18,20)/t9-,12+/m0/s1.
What are the key properties of methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate has a molecular weight of 565.26 g/mol, XLogP of 0.16, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 58271907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).