[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine

C16H30FN4O15P3 — CID 160705119

IUPAC[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine
SMILESCCN(CC)CC.COP(=O)(O[C@H]1O[C@@H](n2cc(F)nc(C(N)=O)c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H15FN3O15P3.C6H15N/c1-25-32(24,29-31(22,23)28-30(19,20)21)27-10-6(16)5(15)9(26-10)14-2-3(11)13-4(7(12)17)8(14)18;1-4-7(5-2)6-3/h2,5-6,9-10,15-16H,1H3,(H2,12,17)(H,22,23)(H2,19,20,21);4-6H2,1-3H3/t5-,6+,9-,10-,32?;/m1./s1
InChIKeyRRCWTEKMWFMIDX-JQRJYKRTSA-N
MW630.35 g/mol
LogP-0.60
Rot. Bonds12

About [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine

[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine (PubChem CID 160705119) has the molecular formula C16H30FN4O15P3 and a molecular weight of 630.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine
PubChem CID160705119
Molecular FormulaC16H30FN4O15P3
Molecular Weight630.35 g/mol
Exact Mass630.09
IUPAC Name[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine
SMILESCCN(CC)CC.COP(=O)(O[C@H]1O[C@@H](n2cc(F)nc(C(N)=O)c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H15FN3O15P3.C6H15N/c1-25-32(24,29-31(22,23)28-30(19,20)21)27-10-6(16)5(15)9(26-10)14-2-3(11)13-4(7(12)17)8(14)18;1-4-7(5-2)6-3/h2,5-6,9-10,15-16H,1H3,(H2,12,17)(H,22,23)(H2,19,20,21);4-6H2,1-3H3/t5-,6+,9-,10-,32?;/m1./s1
InChIKeyRRCWTEKMWFMIDX-JQRJYKRTSA-N
XLogP-0.60
TPSA279.73 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171395229
[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 70148580
4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-fluoro-3-oxopyrazine-2-carboxamide
CID 173209709
[2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25059201
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methoxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 131698820
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10767737
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53309966
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] but-3-ynyl phosphono phosphate;N,N-diethylethanamine
CID 146373805
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 171394924
[[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 121487610
[(2R,3S,4R,5S)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 175675981
6-chloro-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxamide
CID 5271807

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine (CID 160705119) is [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine is CCN(CC)CC.COP(=O)(O[C@H]1O[C@@H](n2cc(F)nc(C(N)=O)c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine?
The InChIKey is RRCWTEKMWFMIDX-JQRJYKRTSA-N. The full InChI is InChI=1S/C10H15FN3O15P3.C6H15N/c1-25-32(24,29-31(22,23)28-30(19,20)21)27-10-6(16)5(15)9(26-10)14-2-3(11)13-4(7(12)17)8(14)18;1-4-7(5-2)6-3/h2,5-6,9-10,15-16H,1H3,(H2,12,17)(H,22,23)(H2,19,20,21);4-6H2,1-3H3/t5-,6+,9-,10-,32?;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine?
[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine has a molecular weight of 630.35 g/mol, XLogP of -0.60, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine is sourced from PubChem (CID 160705119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).