[[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate

C10H20FN2O13P3 — CID 123637867

IUPAC[[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate
SMILESCOP(=O)(OC)OP(=O)(O)OP(=O)(O)OCC1OC(N=CC(F)C(N)=O)CC1O
InChIInChI=1S/C10H20FN2O13P3/c1-21-29(20,22-2)26-28(18,19)25-27(16,17)23-5-8-7(14)3-9(24-8)13-4-6(11)10(12)15/h4,6-9,14H,3,5H2,1-2H3,(H2,12,15)(H,16,17)(H,18,19)
InChIKeyFTXTYVPOPQNURN-UHFFFAOYSA-N
MW488.19 g/mol
LogP0.01
Rot. Bonds12

About [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate

[[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate (PubChem CID 123637867) has the molecular formula C10H20FN2O13P3 and a molecular weight of 488.19 g/mol. Its IUPAC name is [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate.

Molecular Properties

Compound Name[[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate
PubChem CID123637867
Molecular FormulaC10H20FN2O13P3
Molecular Weight488.19 g/mol
Exact Mass488.02
IUPAC Name[[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate
SMILESCOP(=O)(OC)OP(=O)(O)OP(=O)(O)OCC1OC(N=CC(F)C(N)=O)CC1O
InChIInChI=1S/C10H20FN2O13P3/c1-21-29(20,22-2)26-28(18,19)25-27(16,17)23-5-8-7(14)3-9(24-8)13-4-6(11)10(12)15/h4,6-9,14H,3,5H2,1-2H3,(H2,12,15)(H,16,17)(H,18,19)
InChIKeyFTXTYVPOPQNURN-UHFFFAOYSA-N
XLogP0.01
TPSA222.73 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.19
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123442870
[(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 174033171
[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
CID 59084172
CID 59084172
[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 140846449
[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 155648275
CID 147341265
CID 147341265
[[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129286932
[[5-(5-amino-4-carbamoylimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53462799
[6-(6-aminohexanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129149545
[(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 101038722

Frequently Asked Questions

What is the IUPAC name of [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate?
The IUPAC name of [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate (CID 123637867) is [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate.
What is the SMILES notation for [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate?
The canonical SMILES for [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate is COP(=O)(OC)OP(=O)(O)OP(=O)(O)OCC1OC(N=CC(F)C(N)=O)CC1O.
What is the InChIKey of [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate?
The InChIKey is FTXTYVPOPQNURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FN2O13P3/c1-21-29(20,22-2)26-28(18,19)25-27(16,17)23-5-8-7(14)3-9(24-8)13-4-6(11)10(12)15/h4,6-9,14H,3,5H2,1-2H3,(H2,12,15)(H,16,17)(H,18,19).
What are the key properties of [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate?
[[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate has a molecular weight of 488.19 g/mol, XLogP of 0.01, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate is sourced from PubChem (CID 123637867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).