[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

C42H45N3O8 — CID 121301727

IUPAC[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)C(NC(=O)OCC5c6ccccc6-c6ccccc65)C(C)C)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C42H45N3O8/c1-4-5-6-11-26-16-18-27(19-17-26)35-20-28-22-45(41(48)44-39(28)53-35)37-21-34(46)36(52-37)24-50-40(47)38(25(2)3)43-42(49)51-23-33-31-14-9-7-12-29(31)30-13-8-10-15-32(30)33/h7-10,12-20,22,25,33-34,36-38,46H,4-6,11,21,23-24H2,1-3H3,(H,43,49)/t34-,36+,37+,38?/m0/s1
InChIKeyYJLYGTICXFTFCL-JTJIIXTJSA-N
MW719.84 g/mol
LogP7.14
Rot. Bonds13

About [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (PubChem CID 121301727) has the molecular formula C42H45N3O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
PubChem CID121301727
Molecular FormulaC42H45N3O8
Molecular Weight719.84 g/mol
Exact Mass719.32
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)C(NC(=O)OCC5c6ccccc6-c6ccccc65)C(C)C)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C42H45N3O8/c1-4-5-6-11-26-16-18-27(19-17-26)35-20-28-22-45(41(48)44-39(28)53-35)37-21-34(46)36(52-37)24-50-40(47)38(25(2)3)43-42(49)51-23-33-31-14-9-7-12-29(31)30-13-8-10-15-32(30)33/h7-10,12-20,22,25,33-34,36-38,46H,4-6,11,21,23-24H2,1-3H3,(H,43,49)/t34-,36+,37+,38?/m0/s1
InChIKeyYJLYGTICXFTFCL-JTJIIXTJSA-N
XLogP7.14
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

[(3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 134695366
[3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;methane
CID 157374871
[2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate
CID 25012068
6-(4-hexoxyphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 504630
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
methyl 2-[[[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 56931131
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
3-[4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-6-methylfuro[2,3-d]pyrimidin-2-one
CID 90975307
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-6-yl]furo[2,3-d]pyrimidin-2-one
CID 101488425
6-(5-butoxypentyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 511678
3-(2-hydroxyethoxymethyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 5274245
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (CID 121301727) is [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)C(NC(=O)OCC5c6ccccc6-c6ccccc65)C(C)C)O4)c(=O)nc3o2)cc1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The InChIKey is YJLYGTICXFTFCL-JTJIIXTJSA-N. The full InChI is InChI=1S/C42H45N3O8/c1-4-5-6-11-26-16-18-27(19-17-26)35-20-28-22-45(41(48)44-39(28)53-35)37-21-34(46)36(52-37)24-50-40(47)38(25(2)3)43-42(49)51-23-33-31-14-9-7-12-29(31)30-13-8-10-15-32(30)33/h7-10,12-20,22,25,33-34,36-38,46H,4-6,11,21,23-24H2,1-3H3,(H,43,49)/t34-,36+,37+,38?/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate has a molecular weight of 719.84 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 121301727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).