[(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol

C18H29F2N3O3 — CID 174069400

IUPAC[(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol
SMILESC=C1N/C(=N/C(C)(C)C)C=CN1[C@@H]1O[C@H](CO)[C@H](OC(C)(C)C)C1(F)F
InChIInChI=1S/C18H29F2N3O3/c1-11-21-13(22-16(2,3)4)8-9-23(11)15-18(19,20)14(12(10-24)25-15)26-17(5,6)7/h8-9,12,14-15,24H,1,10H2,2-7H3,(H,21,22)/t12-,14+,15-/m1/s1
InChIKeyPBFWLOXKDQIAMM-VHDGCEQUSA-N
MW373.44 g/mol
LogP2.61
Rot. Bonds3

About [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol

[(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol (PubChem CID 174069400) has the molecular formula C18H29F2N3O3 and a molecular weight of 373.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol
PubChem CID174069400
Molecular FormulaC18H29F2N3O3
Molecular Weight373.44 g/mol
Exact Mass373.22
IUPAC Name[(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol
SMILESC=C1N/C(=N/C(C)(C)C)C=CN1[C@@H]1O[C@H](CO)[C@H](OC(C)(C)C)C1(F)F
InChIInChI=1S/C18H29F2N3O3/c1-11-21-13(22-16(2,3)4)8-9-23(11)15-18(19,20)14(12(10-24)25-15)26-17(5,6)7/h8-9,12,14-15,24H,1,10H2,2-7H3,(H,21,22)/t12-,14+,15-/m1/s1
InChIKeyPBFWLOXKDQIAMM-VHDGCEQUSA-N
XLogP2.61
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 174069399
tert-butyl 6-amino-3-[(2R,4R,5R)-4-carboxyoxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 175949031
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 174069397
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 118491141
1-[5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123814286
(2R,4R,5R)-4-fluoro-5-[4-(hydroxyamino)-2-methylidenepyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 161273709
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392
3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 162572960
[(3S)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
CID 126638773
1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123624126
6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-trimethylsilyl-1H-pyrimidin-2-one
CID 152781328

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol?
The IUPAC name of [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol (CID 174069400) is [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol?
The canonical SMILES for [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol is C=C1N/C(=N/C(C)(C)C)C=CN1[C@@H]1O[C@H](CO)[C@H](OC(C)(C)C)C1(F)F.
What is the InChIKey of [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol?
The InChIKey is PBFWLOXKDQIAMM-VHDGCEQUSA-N. The full InChI is InChI=1S/C18H29F2N3O3/c1-11-21-13(22-16(2,3)4)8-9-23(11)15-18(19,20)14(12(10-24)25-15)26-17(5,6)7/h8-9,12,14-15,24H,1,10H2,2-7H3,(H,21,22)/t12-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol?
[(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol has a molecular weight of 373.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methanol is sourced from PubChem (CID 174069400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).