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

C18H29F2N3O3 — CID 174069399

IUPAC(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
SMILESC=C1N/C(=N/C(C)(C)C)C=CN1[C@@H]1O[C@H](COC(C)(C)C)[C@H](O)C1(F)F
InChIInChI=1S/C18H29F2N3O3/c1-11-21-13(22-16(2,3)4)8-9-23(11)15-18(19,20)14(24)12(26-15)10-25-17(5,6)7/h8-9,12,14-15,24H,1,10H2,2-7H3,(H,21,22)/t12-,14+,15-/m1/s1
InChIKeySPFDFCOOWIOQFK-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-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol

(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol (PubChem CID 174069399) 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-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
PubChem CID174069399
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-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
SMILESC=C1N/C(=N/C(C)(C)C)C=CN1[C@@H]1O[C@H](COC(C)(C)C)[C@H](O)C1(F)F
InChIInChI=1S/C18H29F2N3O3/c1-11-21-13(22-16(2,3)4)8-9-23(11)15-18(19,20)14(24)12(26-15)10-25-17(5,6)7/h8-9,12,14-15,24H,1,10H2,2-7H3,(H,21,22)/t12-,14+,15-/m1/s1
InChIKeySPFDFCOOWIOQFK-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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol?
The IUPAC name of (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) is (2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol is C=C1N/C(=N/C(C)(C)C)C=CN1[C@@H]1O[C@H](COC(C)(C)C)[C@H](O)C1(F)F.
What is the InChIKey of (2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol?
The InChIKey is SPFDFCOOWIOQFK-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(24)12(26-15)10-25-17(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-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol?
(2R,3S,5R)-5-(4-tert-butylimino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol 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-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol is sourced from PubChem (CID 174069399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).