[[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C22H31FN3O14P — CID 138526681

IUPAC[[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOC[C@]12O[C@H]3C(n4ccc(N)nc4=O)[C@]3(F)[C@@]1(O)C2OP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
InChIInChI=1S/C22H31FN3O14P/c1-11(2)37-18(28)33-9-35-41(31,36-10-34-19(29)38-12(3)4)40-16-20(8-32-5)22(16,30)21(23)14(15(21)39-20)26-7-6-13(24)25-17(26)27/h6-7,11-12,14-16,30H,8-10H2,1-5H3,(H2,24,25,27)/t14?,15-,16?,20+,21+,22+/m0/s1
InChIKeyVWMSRQQNTRRXRU-GRWTZBLKSA-N
MW611.47 g/mol
LogP1.18
Rot. Bonds13

About [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 138526681) has the molecular formula C22H31FN3O14P and a molecular weight of 611.47 g/mol. Its IUPAC name is [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID138526681
Molecular FormulaC22H31FN3O14P
Molecular Weight611.47 g/mol
Exact Mass611.15
IUPAC Name[[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOC[C@]12O[C@H]3C(n4ccc(N)nc4=O)[C@]3(F)[C@@]1(O)C2OP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
InChIInChI=1S/C22H31FN3O14P/c1-11(2)37-18(28)33-9-35-41(31,36-10-34-19(29)38-12(3)4)40-16-20(8-32-5)22(16,30)21(23)14(15(21)39-20)26-7-6-13(24)25-17(26)27/h6-7,11-12,14-16,30H,8-10H2,1-5H3,(H2,24,25,27)/t14?,15-,16?,20+,21+,22+/m0/s1
InChIKeyVWMSRQQNTRRXRU-GRWTZBLKSA-N
XLogP1.18
TPSA215.42 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.47
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Related Compounds

[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 118596044
[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 126723687
[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 130468923
[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123399851
[[(1S,3R,4S,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,5-difluoro-4-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[hydroxy(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
CID 144985364
[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 147405644
4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 144766969
[[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138526598
(2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 139343178
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 135232633
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
CID 123730125
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 118300136

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 138526681) is [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is COC[C@]12O[C@H]3C(n4ccc(N)nc4=O)[C@]3(F)[C@@]1(O)C2OP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.
What is the InChIKey of [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is VWMSRQQNTRRXRU-GRWTZBLKSA-N. The full InChI is InChI=1S/C22H31FN3O14P/c1-11(2)37-18(28)33-9-35-41(31,36-10-34-19(29)38-12(3)4)40-16-20(8-32-5)22(16,30)21(23)14(15(21)39-20)26-7-6-13(24)25-17(26)27/h6-7,11-12,14-16,30H,8-10H2,1-5H3,(H2,24,25,27)/t14?,15-,16?,20+,21+,22+/m0/s1.
What are the key properties of [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 611.47 g/mol, XLogP of 1.18, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,4R,6S)-7-(4-amino-2-oxopyrimidin-1-yl)-1-fluoro-2-hydroxy-4-(methoxymethyl)-5-oxatricyclo[4.1.0.02,4]heptan-3-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 138526681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).