[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate

C21H29N4O11P — CID 174091956

IUPAC[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](CCCNC(=O)CCN2C(=O)C=CC2=O)C1OP(=O)(O)OC
InChIInChI=1S/C21H29N4O11P/c1-33-12-14-19(36-37(31,32)34-2)13(20(35-14)25-11-8-16(27)23-21(25)30)4-3-9-22-15(26)7-10-24-17(28)5-6-18(24)29/h5-6,8,11,13-14,19-20H,3-4,7,9-10,12H2,1-2H3,(H,22,26)(H,31,32)(H,23,27,30)/t13-,14+,19?,20+/m0/s1
InChIKeyPHBPDOFUVIFISL-HODKIQDHSA-N
MW544.45 g/mol
LogP-0.96
Rot. Bonds13

About [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate

[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 174091956) has the molecular formula C21H29N4O11P and a molecular weight of 544.45 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
PubChem CID174091956
Molecular FormulaC21H29N4O11P
Molecular Weight544.45 g/mol
Exact Mass544.16
IUPAC Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](CCCNC(=O)CCN2C(=O)C=CC2=O)C1OP(=O)(O)OC
InChIInChI=1S/C21H29N4O11P/c1-33-12-14-19(36-37(31,32)34-2)13(20(35-14)25-11-8-16(27)23-21(25)30)4-3-9-22-15(26)7-10-24-17(28)5-6-18(24)29/h5-6,8,11,13-14,19-20H,3-4,7,9-10,12H2,1-2H3,(H,22,26)(H,31,32)(H,23,27,30)/t13-,14+,19?,20+/m0/s1
InChIKeyPHBPDOFUVIFISL-HODKIQDHSA-N
XLogP-0.96
TPSA195.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate with MolForge

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Related Compounds

benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate
CID 174092077
1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174091955
1-[7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]heptyl]-3-henicosa-1,3,5,7,9,11,13,15,17,19-decaynylthiourea
CID 169008078
CID 88572292
CID 88572292
[3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid
CID 102593922
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate
CID 121487648
1-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163625739
[6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid
CID 122427528
N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174092152
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 58319643

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate (CID 174091956) is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate is COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](CCCNC(=O)CCN2C(=O)C=CC2=O)C1OP(=O)(O)OC.
What is the InChIKey of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is PHBPDOFUVIFISL-HODKIQDHSA-N. The full InChI is InChI=1S/C21H29N4O11P/c1-33-12-14-19(36-37(31,32)34-2)13(20(35-14)25-11-8-16(27)23-21(25)30)4-3-9-22-15(26)7-10-24-17(28)5-6-18(24)29/h5-6,8,11,13-14,19-20H,3-4,7,9-10,12H2,1-2H3,(H,22,26)(H,31,32)(H,23,27,30)/t13-,14+,19?,20+/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 544.45 g/mol, XLogP of -0.96, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 174091956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).