[(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate

C27H35N3O6 — CID 59525291

IUPAC[(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate
SMILESCCCCCc1ccc(-c2cc3cn([C@H]4CC(OC(=O)C(N)C(C)C)[C@@H](CO)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)20-12-19-14-30(27(33)29-25(19)35-20)23-13-21(22(15-31)34-23)36-26(32)24(28)16(2)3/h8-12,14,16,21-24,31H,4-7,13,15,28H2,1-3H3/t21?,22-,23-,24?/m1/s1
InChIKeyBLPHAJIMGKMTHA-BIELFDCTSA-N
MW497.59 g/mol
LogP3.56
Rot. Bonds10

About [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate

[(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate (PubChem CID 59525291) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate
PubChem CID59525291
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name[(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate
SMILESCCCCCc1ccc(-c2cc3cn([C@H]4CC(OC(=O)C(N)C(C)C)[C@@H](CO)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)20-12-19-14-30(27(33)29-25(19)35-20)23-13-21(22(15-31)34-23)36-26(32)24(28)16(2)3/h8-12,14,16,21-24,31H,4-7,13,15,28H2,1-3H3/t21?,22-,23-,24?/m1/s1
InChIKeyBLPHAJIMGKMTHA-BIELFDCTSA-N
XLogP3.56
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 3011494
[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
[(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
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 70845067
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
6-(4-butyl-2,3,5,6-tetramethylphenyl)-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 58108961
3-(2-hydroxyethoxymethyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 5274245

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate (CID 59525291) is [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate is CCCCCc1ccc(-c2cc3cn([C@H]4CC(OC(=O)C(N)C(C)C)[C@@H](CO)O4)c(=O)nc3o2)cc1.
What is the InChIKey of [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate?
The InChIKey is BLPHAJIMGKMTHA-BIELFDCTSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)20-12-19-14-30(27(33)29-25(19)35-20)23-13-21(22(15-31)34-23)36-26(32)24(28)16(2)3/h8-12,14,16,21-24,31H,4-7,13,15,28H2,1-3H3/t21?,22-,23-,24?/m1/s1.
What are the key properties of [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate?
[(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate has a molecular weight of 497.59 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 59525291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).