[3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate

C28H43FN3O18P — CID 144828743

IUPAC[3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)n(COC(=O)C(N)C(C)C)c2=O)C[C@@](O)(C=O)[C@@H]1O
InChIInChI=1S/C28H43FN3O18P/c1-16(2)21(30)22(35)42-13-32-19(34)7-8-31(24(32)37)20-9-27(40,11-33)23(36)28(10-29,50-20)12-45-51(41,46-14-43-25(38)48-17(3)4)47-15-44-26(39)49-18(5)6/h7-8,11,16-18,20-21,23,36,40H,9-10,12-15,30H2,1-6H3/t20-,21?,23+,27-,28-/m1/s1
InChIKeyMKENDUPZWXFTIA-NWYRELRISA-N
MW759.63 g/mol
LogP0.61
Rot. Bonds18

About [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate

[3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 144828743) has the molecular formula C28H43FN3O18P and a molecular weight of 759.63 g/mol. Its IUPAC name is [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate
PubChem CID144828743
Molecular FormulaC28H43FN3O18P
Molecular Weight759.63 g/mol
Exact Mass759.23
IUPAC Name[3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)n(COC(=O)C(N)C(C)C)c2=O)C[C@@](O)(C=O)[C@@H]1O
InChIInChI=1S/C28H43FN3O18P/c1-16(2)21(30)22(35)42-13-32-19(34)7-8-31(24(32)37)20-9-27(40,11-33)23(36)28(10-29,50-20)12-45-51(41,46-14-43-25(38)48-17(3)4)47-15-44-26(39)49-18(5)6/h7-8,11,16-18,20-21,23,36,40H,9-10,12-15,30H2,1-6H3/t20-,21?,23+,27-,28-/m1/s1
InChIKeyMKENDUPZWXFTIA-NWYRELRISA-N
XLogP0.61
TPSA278.90 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.63
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[(2R,3R,4S,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 175678008
[3-[(2R,3R,4S,5R)-5-[bis(ethoxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 175676148
[3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid
CID 118595280
[3-[4-acetyloxy-5-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3-hydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate
CID 123374451
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(1-propan-2-yloxycarbonyloxyethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 134359712
[3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate
CID 118016720
[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123147895
[[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
[[(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,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-3-yl] 2-(carbamoylamino)-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;hydrochloride
CID 161013467
[[(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
[[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-3-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 147415223

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate (CID 144828743) is [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate is CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)n(COC(=O)C(N)C(C)C)c2=O)C[C@@](O)(C=O)[C@@H]1O.
What is the InChIKey of [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate?
The InChIKey is MKENDUPZWXFTIA-NWYRELRISA-N. The full InChI is InChI=1S/C28H43FN3O18P/c1-16(2)21(30)22(35)42-13-32-19(34)7-8-31(24(32)37)20-9-27(40,11-33)23(36)28(10-29,50-20)12-45-51(41,46-14-43-25(38)48-17(3)4)47-15-44-26(39)49-18(5)6/h7-8,11,16-18,20-21,23,36,40H,9-10,12-15,30H2,1-6H3/t20-,21?,23+,27-,28-/m1/s1.
What are the key properties of [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate?
[3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 759.63 g/mol, XLogP of 0.61, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 144828743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).