[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

C27H43FN3O17P — CID 175678008

IUPAC[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
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)n(COC(=O)[C@@H](N)C(C)C)c2=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C27H43FN3O17P/c1-15(2)19(29)20(33)40-12-31-18(32)8-9-30(23(31)35)22-26(7,38)21(34)27(10-28,48-22)11-43-49(39,44-13-41-24(36)46-16(3)4)45-14-42-25(37)47-17(5)6/h8-9,15-17,19,21-22,34,38H,10-14,29H2,1-7H3/t19-,21-,22+,26+,27+/m0/s1
InChIKeyRYYJEDYYCFLMNC-XSZVYHFMSA-N
MW731.62 g/mol
LogP1.04
Rot. Bonds17

About [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

[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 (PubChem CID 175678008) has the molecular formula C27H43FN3O17P and a molecular weight of 731.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175678008
Molecular FormulaC27H43FN3O17P
Molecular Weight731.62 g/mol
Exact Mass731.23
IUPAC Name[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
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@@]1(CF)O[C@@H](n2ccc(=O)n(COC(=O)[C@@H](N)C(C)C)c2=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C27H43FN3O17P/c1-15(2)19(29)20(33)40-12-31-18(32)8-9-30(23(31)35)22-26(7,38)21(34)27(10-28,48-22)11-43-49(39,44-13-41-24(36)46-16(3)4)45-14-42-25(37)47-17(5)6/h8-9,15-17,19,21-22,34,38H,10-14,29H2,1-7H3/t19-,21-,22+,26+,27+/m0/s1
InChIKeyRYYJEDYYCFLMNC-XSZVYHFMSA-N
XLogP1.04
TPSA261.83 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.62
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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(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-[(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
[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
[[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
[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
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate
CID 118596048
[(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
[[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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@@H](N)C(C)C)c2=O)[C@](C)(O)[C@@H]1O.
What is the InChIKey of [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?
The InChIKey is RYYJEDYYCFLMNC-XSZVYHFMSA-N. The full InChI is InChI=1S/C27H43FN3O17P/c1-15(2)19(29)20(33)40-12-31-18(32)8-9-30(23(31)35)22-26(7,38)21(34)27(10-28,48-22)11-43-49(39,44-13-41-24(36)46-16(3)4)45-14-42-25(37)47-17(5)6/h8-9,15-17,19,21-22,34,38H,10-14,29H2,1-7H3/t19-,21-,22+,26+,27+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 731.62 g/mol, XLogP of 1.04, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175678008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).