[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride

C21H36Cl2FN5O8 — CID 18637335

IUPAC[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.Cl.Cl
InChIInChI=1S/C21H34FN5O8.2ClH/c1-3-10(2)14(25-18(31)12(24)6-4-5-7-23)20(32)34-9-13-15(28)16(29)19(35-13)27-8-11(22)17(30)26-21(27)33;;/h8,10,12-16,19,28-29H,3-7,9,23-24H2,1-2H3,(H,25,31)(H,26,30,33);2*1H/t10-,12-,13+,14-,15+,16+,19+;;/m0../s1
InChIKeyMTONBTOVLRDYRG-FXNPMGNZSA-N
MW576.45 g/mol
LogP-1.33
Rot. Bonds12

About [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride

[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride (PubChem CID 18637335) has the molecular formula C21H36Cl2FN5O8 and a molecular weight of 576.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride
PubChem CID18637335
Molecular FormulaC21H36Cl2FN5O8
Molecular Weight576.45 g/mol
Exact Mass575.19
IUPAC Name[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.Cl.Cl
InChIInChI=1S/C21H34FN5O8.2ClH/c1-3-10(2)14(25-18(31)12(24)6-4-5-7-23)20(32)34-9-13-15(28)16(29)19(35-13)27-8-11(22)17(30)26-21(27)33;;/h8,10,12-16,19,28-29H,3-7,9,23-24H2,1-2H3,(H,25,31)(H,26,30,33);2*1H/t10-,12-,13+,14-,15+,16+,19+;;/m0../s1
InChIKeyMTONBTOVLRDYRG-FXNPMGNZSA-N
XLogP-1.33
TPSA211.99 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.45
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoate;dihydrochloride
CID 18637341
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 57200726
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate
CID 10136124
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
CID 10256913
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 14539823
2-aminoacetic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 67362589
(2R)-2-[(2R,3R,4S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-heptyl-2-hydroxyacetamide
CID 129449637
1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71315472
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 100934427
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride?
The IUPAC name of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride (CID 18637335) is [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride?
The canonical SMILES for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.Cl.Cl.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride?
The InChIKey is MTONBTOVLRDYRG-FXNPMGNZSA-N. The full InChI is InChI=1S/C21H34FN5O8.2ClH/c1-3-10(2)14(25-18(31)12(24)6-4-5-7-23)20(32)34-9-13-15(28)16(29)19(35-13)27-8-11(22)17(30)26-21(27)33;;/h8,10,12-16,19,28-29H,3-7,9,23-24H2,1-2H3,(H,25,31)(H,26,30,33);2*1H/t10-,12-,13+,14-,15+,16+,19+;;/m0../s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride?
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride has a molecular weight of 576.45 g/mol, XLogP of -1.33, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride is sourced from PubChem (CID 18637335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).