[4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride

C22H35ClF2N4O6 — CID 175940641

IUPAC[4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCCCC(CCC)C(=O)Nc1ccn(C2OC(CO)C(OC(=O)[C@@H](N)C(C)C)C2(F)F)c(=O)n1.Cl
InChIInChI=1S/C22H34F2N4O6.ClH/c1-5-7-13(8-6-2)18(30)26-15-9-10-28(21(32)27-15)20-22(23,24)17(14(11-29)33-20)34-19(31)16(25)12(3)4;/h9-10,12-14,16-17,20,29H,5-8,11,25H2,1-4H3,(H,26,27,30,32);1H/t14?,16-,17?,20?;/m0./s1
InChIKeyRHGOEGGVFGPIIS-ARNPEINKSA-N
MW524.99 g/mol
LogP2.24
Rot. Bonds11

About [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride

[4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 175940641) has the molecular formula C22H35ClF2N4O6 and a molecular weight of 524.99 g/mol. Its IUPAC name is [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID175940641
Molecular FormulaC22H35ClF2N4O6
Molecular Weight524.99 g/mol
Exact Mass524.22
IUPAC Name[4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCCCC(CCC)C(=O)Nc1ccn(C2OC(CO)C(OC(=O)[C@@H](N)C(C)C)C2(F)F)c(=O)n1.Cl
InChIInChI=1S/C22H34F2N4O6.ClH/c1-5-7-13(8-6-2)18(30)26-15-9-10-28(21(32)27-15)20-22(23,24)17(14(11-29)33-20)34-19(31)16(25)12(3)4;/h9-10,12-14,16-17,20,29H,5-8,11,25H2,1-4H3,(H,26,27,30,32);1H/t14?,16-,17?,20?;/m0./s1
InChIKeyRHGOEGGVFGPIIS-ARNPEINKSA-N
XLogP2.24
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.99
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 169179146
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-methylpropanoate
CID 169179149
benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 87503060
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957830
[(2R,3R,5R)-4,4-difluoro-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxy-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 166756893
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
CID 90123601
N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 126715336
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
(2S)-2-amino-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 11948635
3,7,11,15-tetramethylhexadecyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 156777331
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 175940641) is [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride is CCCC(CCC)C(=O)Nc1ccn(C2OC(CO)C(OC(=O)[C@@H](N)C(C)C)C2(F)F)c(=O)n1.Cl.
What is the InChIKey of [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is RHGOEGGVFGPIIS-ARNPEINKSA-N. The full InChI is InChI=1S/C22H34F2N4O6.ClH/c1-5-7-13(8-6-2)18(30)26-15-9-10-28(21(32)27-15)20-22(23,24)17(14(11-29)33-20)34-19(31)16(25)12(3)4;/h9-10,12-14,16-17,20,29H,5-8,11,25H2,1-4H3,(H,26,27,30,32);1H/t14?,16-,17?,20?;/m0./s1.
What are the key properties of [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
[4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 524.99 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 175940641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).