1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C14H24N3O7PS — CID 174091955

IUPAC1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(CCCN)[C@H]1OP(O)(=S)OC
InChIInChI=1S/C14H24N3O7PS/c1-21-8-10-12(24-25(20,26)22-2)9(4-3-6-15)13(23-10)17-7-5-11(18)16-14(17)19/h5,7,9-10,12-13H,3-4,6,8,15H2,1-2H3,(H,20,26)(H,16,18,19)/t9?,10-,12-,13-,25?/m1/s1
InChIKeyVKVLINWIVPQACF-OZQTXXDCSA-N
MW409.40 g/mol
LogP-0.32
Rot. Bonds9

About 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 174091955) has the molecular formula C14H24N3O7PS and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID174091955
Molecular FormulaC14H24N3O7PS
Molecular Weight409.40 g/mol
Exact Mass409.11
IUPAC Name1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(CCCN)[C@H]1OP(O)(=S)OC
InChIInChI=1S/C14H24N3O7PS/c1-21-8-10-12(24-25(20,26)22-2)9(4-3-6-15)13(23-10)17-7-5-11(18)16-14(17)19/h5,7,9-10,12-13H,3-4,6,8,15H2,1-2H3,(H,20,26)(H,16,18,19)/t9?,10-,12-,13-,25?/m1/s1
InChIKeyVKVLINWIVPQACF-OZQTXXDCSA-N
XLogP-0.32
TPSA138.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 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

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
[(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
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
benzyl [(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-[(E)-7-(methylcarbamoylamino)hept-2-enyl]oxolan-2-yl]methyl carbonate
CID 174092067
[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155136392
1-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163625739
benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
CID 174092095
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
butan-1-amine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 175000942
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 174091955) is 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(CCCN)[C@H]1OP(O)(=S)OC.
What is the InChIKey of 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is VKVLINWIVPQACF-OZQTXXDCSA-N. The full InChI is InChI=1S/C14H24N3O7PS/c1-21-8-10-12(24-25(20,26)22-2)9(4-3-6-15)13(23-10)17-7-5-11(18)16-14(17)19/h5,7,9-10,12-13H,3-4,6,8,15H2,1-2H3,(H,20,26)(H,16,18,19)/t9?,10-,12-,13-,25?/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 409.40 g/mol, XLogP of -0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174091955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).