4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one

C11H17N3O7PS- — CID 58974560

IUPAC4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
SMILESCOCC1OC(n2ccc(N)nc2=O)C(O)C1OP([O-])(=S)OC
InChIInChI=1S/C11H18N3O7PS/c1-18-5-6-9(21-22(17,23)19-2)8(15)10(20-6)14-4-3-7(12)13-11(14)16/h3-4,6,8-10,15H,5H2,1-2H3,(H,17,23)(H2,12,13,16)/p-1
InChIKeySFWQRPALEVRQLB-UHFFFAOYSA-M
MW366.31 g/mol
LogP-1.65
Rot. Bonds6

About 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 58974560) has the molecular formula C11H17N3O7PS- and a molecular weight of 366.31 g/mol. Its IUPAC name is 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
PubChem CID58974560
Molecular FormulaC11H17N3O7PS-
Molecular Weight366.31 g/mol
Exact Mass366.05
IUPAC Name4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
SMILESCOCC1OC(n2ccc(N)nc2=O)C(O)C1OP([O-])(=S)OC
InChIInChI=1S/C11H18N3O7PS/c1-18-5-6-9(21-22(17,23)19-2)8(15)10(20-6)14-4-3-7(12)13-11(14)16/h3-4,6,8-10,15H,5H2,1-2H3,(H,17,23)(H2,12,13,16)/p-1
InChIKeySFWQRPALEVRQLB-UHFFFAOYSA-M
XLogP-1.65
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.31
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
CID 88877961
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate
CID 59223189
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 101108711
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
CID 101343631
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate
CID 87389348
4-amino-1-[3-hydroxy-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10407916
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 163027163
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
4-amino-1-[(2R,3R,4R,5R)-4-methoxy-5-(methoxymethyl)-3-(trideuteriomethoxy)oxolan-2-yl]pyrimidin-2-one
CID 161190731
4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 102439567
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 162861933

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one (CID 58974560) is 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one is COCC1OC(n2ccc(N)nc2=O)C(O)C1OP([O-])(=S)OC.
What is the InChIKey of 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is SFWQRPALEVRQLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N3O7PS/c1-18-5-6-9(21-22(17,23)19-2)8(15)10(20-6)14-4-3-7(12)13-11(14)16/h3-4,6,8-10,15H,5H2,1-2H3,(H,17,23)(H2,12,13,16)/p-1.
What are the key properties of 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 366.31 g/mol, XLogP of -1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 58974560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).