[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate

C29H40F2N4O8 — CID 129048106

IUPAC[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate
SMILESCCCCCOC(=O)NC1=NC(O)N([C@@H]2O[C@H](COC(=O)CCCCCCC(=O)Nc3ccccc3)[C@@H](O)C2(F)F)C=C1
InChIInChI=1S/C29H40F2N4O8/c1-2-3-11-18-41-28(40)34-22-16-17-35(27(39)33-22)26-29(30,31)25(38)21(43-26)19-42-24(37)15-10-5-4-9-14-23(36)32-20-12-7-6-8-13-20/h6-8,12-13,16-17,21,25-27,38-39H,2-5,9-11,14-15,18-19H2,1H3,(H,32,36)(H,33,34,40)/t21-,25-,26-,27?/m1/s1
InChIKeyKZZZWNRGHYYTKR-WJTNKFQJSA-N
MW610.66 g/mol
LogP3.65
Rot. Bonds15

About [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate

[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate (PubChem CID 129048106) has the molecular formula C29H40F2N4O8 and a molecular weight of 610.66 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate
PubChem CID129048106
Molecular FormulaC29H40F2N4O8
Molecular Weight610.66 g/mol
Exact Mass610.28
IUPAC Name[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate
SMILESCCCCCOC(=O)NC1=NC(O)N([C@@H]2O[C@H](COC(=O)CCCCCCC(=O)Nc3ccccc3)[C@@H](O)C2(F)F)C=C1
InChIInChI=1S/C29H40F2N4O8/c1-2-3-11-18-41-28(40)34-22-16-17-35(27(39)33-22)26-29(30,31)25(38)21(43-26)19-42-24(37)15-10-5-4-9-14-23(36)32-20-12-7-6-8-13-20/h6-8,12-13,16-17,21,25-27,38-39H,2-5,9-11,14-15,18-19H2,1H3,(H,32,36)(H,33,34,40)/t21-,25-,26-,27?/m1/s1
InChIKeyKZZZWNRGHYYTKR-WJTNKFQJSA-N
XLogP3.65
TPSA159.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate with MolForge

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Related Compounds

(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide
CID 155377486
dodecyl N-phenylcarbamate
CID 521818
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
hexyl N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 90156646
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 90123605
methyl 13-(phenylcarbamoyloxy)tridecanoate
CID 4152739
formamide;N-phenylheptanamide
CID 143464966
octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate?
The IUPAC name of [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate (CID 129048106) is [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate.
What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate?
The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate is CCCCCOC(=O)NC1=NC(O)N([C@@H]2O[C@H](COC(=O)CCCCCCC(=O)Nc3ccccc3)[C@@H](O)C2(F)F)C=C1.
What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate?
The InChIKey is KZZZWNRGHYYTKR-WJTNKFQJSA-N. The full InChI is InChI=1S/C29H40F2N4O8/c1-2-3-11-18-41-28(40)34-22-16-17-35(27(39)33-22)26-29(30,31)25(38)21(43-26)19-42-24(37)15-10-5-4-9-14-23(36)32-20-12-7-6-8-13-20/h6-8,12-13,16-17,21,25-27,38-39H,2-5,9-11,14-15,18-19H2,1H3,(H,32,36)(H,33,34,40)/t21-,25-,26-,27?/m1/s1.
What are the key properties of [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate?
[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate has a molecular weight of 610.66 g/mol, XLogP of 3.65, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-hydroxy-4-(pentoxycarbonylamino)-2H-pyrimidin-1-yl]oxolan-2-yl]methyl 8-anilino-8-oxooctanoate is sourced from PubChem (CID 129048106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).