methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

C41H72N5O11P — CID 129013431

IUPACmethyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OC)N[C@@H](CC(C)C)C(=O)OC)[C@H](O)C2O)c(=O)n1
InChIInChI=1S/C41H72N5O11P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(47)42-34-24-25-46(41(52)43-34)38-37(49)36(48)33(57-38)28-56-58(53,44-31(26-29(2)3)39(50)54-6)45-32(27-30(4)5)40(51)55-7/h15-16,24-25,29-33,36-38,48-49H,8-14,17-23,26-28H2,1-7H3,(H2,44,45,53)(H,42,43,47,52)/b16-15+/t31-,32-,33+,36-,37?,38+/m0/s1
InChIKeyDDWYKSDROQTYGR-AFDQPFOWSA-N
MW842.02 g/mol
LogP6.32
Rot. Bonds30

About methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 129013431) has the molecular formula C41H72N5O11P and a molecular weight of 842.02 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
PubChem CID129013431
Molecular FormulaC41H72N5O11P
Molecular Weight842.02 g/mol
Exact Mass841.50
IUPAC Namemethyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OC)N[C@@H](CC(C)C)C(=O)OC)[C@H](O)C2O)c(=O)n1
InChIInChI=1S/C41H72N5O11P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(47)42-34-24-25-46(41(52)43-34)38-37(49)36(48)33(57-38)28-56-58(53,44-31(26-29(2)3)39(50)54-6)45-32(27-30(4)5)40(51)55-7/h15-16,24-25,29-33,36-38,48-49H,8-14,17-23,26-28H2,1-7H3,(H2,44,45,53)(H,42,43,47,52)/b16-15+/t31-,32-,33+,36-,37?,38+/m0/s1
InChIKeyDDWYKSDROQTYGR-AFDQPFOWSA-N
XLogP6.32
TPSA216.64 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.02
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003
(E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide
CID 13064697
[(2R,3S,4R,5R)-5-[4-(henicosanoylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 86735659
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
trisodium;[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(octadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 158769152
methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
CID 129013417
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075241
(E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride
CID 158831876

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (CID 129013431) is methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OC)N[C@@H](CC(C)C)C(=O)OC)[C@H](O)C2O)c(=O)n1.
What is the InChIKey of methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?
The InChIKey is DDWYKSDROQTYGR-AFDQPFOWSA-N. The full InChI is InChI=1S/C41H72N5O11P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(47)42-34-24-25-46(41(52)43-34)38-37(49)36(48)33(57-38)28-56-58(53,44-31(26-29(2)3)39(50)54-6)45-32(27-30(4)5)40(51)55-7/h15-16,24-25,29-33,36-38,48-49H,8-14,17-23,26-28H2,1-7H3,(H2,44,45,53)(H,42,43,47,52)/b16-15+/t31-,32-,33+,36-,37?,38+/m0/s1.
What are the key properties of methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?
methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 842.02 g/mol, XLogP of 6.32, 30 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 129013431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).