1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C13H19N2O8PS — CID 172550658

IUPAC1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](OP(O)(O)=S)[C@@H](CO)O[C@@]1(C1CC1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H19N2O8PS/c1-21-11-10(23-24(19,20)25)8(6-16)22-13(11,7-2-3-7)15-5-4-9(17)14-12(15)18/h4-5,7-8,10-11,16H,2-3,6H2,1H3,(H,14,17,18)(H2,19,20,25)/t8-,10-,11-,13-/m1/s1
InChIKeyOSMJLZMPRUTCTP-UORFTKCHSA-N
MW394.34 g/mol
LogP-1.40
Rot. Bonds6

About 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 172550658) has the molecular formula C13H19N2O8PS and a molecular weight of 394.34 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID172550658
Molecular FormulaC13H19N2O8PS
Molecular Weight394.34 g/mol
Exact Mass394.06
IUPAC Name1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](OP(O)(O)=S)[C@@H](CO)O[C@@]1(C1CC1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H19N2O8PS/c1-21-11-10(23-24(19,20)25)8(6-16)22-13(11,7-2-3-7)15-5-4-9(17)14-12(15)18/h4-5,7-8,10-11,16H,2-3,6H2,1H3,(H,14,17,18)(H2,19,20,25)/t8-,10-,11-,13-/m1/s1
InChIKeyOSMJLZMPRUTCTP-UORFTKCHSA-N
XLogP-1.40
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 170659357
1-[(2S,3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175755304
1-[(2S,3R,4S,5R)-2-dihydroxyphosphinothioyloxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175904459
1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156637980
1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122480567
1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 141284419
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
CID 163212134
CID 163212134
1-[(3S,4R,5S)-4-amino-5-(hydroxymethyl)-3-methoxyoxolan-3-yl]pyrimidine-2,4-dione
CID 174097775
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 172550658) is 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CO[C@@H]1[C@H](OP(O)(O)=S)[C@@H](CO)O[C@@]1(C1CC1)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OSMJLZMPRUTCTP-UORFTKCHSA-N. The full InChI is InChI=1S/C13H19N2O8PS/c1-21-11-10(23-24(19,20)25)8(6-16)22-13(11,7-2-3-7)15-5-4-9(17)14-12(15)18/h4-5,7-8,10-11,16H,2-3,6H2,1H3,(H,14,17,18)(H2,19,20,25)/t8-,10-,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 394.34 g/mol, XLogP of -1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 172550658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).