1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione

C10H11N2O5PS — CID 175775730

IUPAC1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione
SMILES[2H][C@]1(O)C[C@H](n2cc(C#P=S)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H11N2O5PS/c13-3-7-6(14)1-8(17-7)12-2-5(4-18-19)9(15)11-10(12)16/h2,6-8,13-14H,1,3H2,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D
InChIKeyKGCXKQXYDLEOND-CKHMMZHJSA-N
MW303.25 g/mol
LogP-1.11
Rot. Bonds2

About 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione (PubChem CID 175775730) has the molecular formula C10H11N2O5PS and a molecular weight of 303.25 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione
PubChem CID175775730
Molecular FormulaC10H11N2O5PS
Molecular Weight303.25 g/mol
Exact Mass303.02
IUPAC Name1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione
SMILES[2H][C@]1(O)C[C@H](n2cc(C#P=S)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H11N2O5PS/c13-3-7-6(14)1-8(17-7)12-2-5(4-18-19)9(15)11-10(12)16/h2,6-8,13-14H,1,3H2,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D
InChIKeyKGCXKQXYDLEOND-CKHMMZHJSA-N
XLogP-1.11
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
1-[(2R,5R)-4-deuterio-5-[dideuterio(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171391596
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
ethane;2-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl thiohypoiodite
CID 144630074
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 71752342
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;isothiocyanic acid
CID 172815455
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-tributylstannylethynyl)pyrimidine-2,4-dione
CID 11295678
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione (CID 175775730) is 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione is [2H][C@]1(O)C[C@H](n2cc(C#P=S)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione?
The InChIKey is KGCXKQXYDLEOND-CKHMMZHJSA-N. The full InChI is InChI=1S/C10H11N2O5PS/c13-3-7-6(14)1-8(17-7)12-2-5(4-18-19)9(15)11-10(12)16/h2,6-8,13-14H,1,3H2,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D.
What are the key properties of 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione has a molecular weight of 303.25 g/mol, XLogP of -1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(sulfanylidene-λ5-phosphanylidyne)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 175775730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).