pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C25H43N3O7 — CID 13090295

IUPACpentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCCCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C25H43N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-34-25(33)27-20-15-16-28(24(32)26-20)23-22(31)21(30)19(18-29)35-23/h15-16,19,21-23,29-31H,2-14,17-18H2,1H3,(H,26,27,32,33)/t19-,21-,22+,23-/m1/s1
InChIKeyPBPWGDQZTZMEBB-XBYSBRQOSA-N
MW497.63 g/mol
LogP3.49
Rot. Bonds17

About pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 13090295) has the molecular formula C25H43N3O7 and a molecular weight of 497.63 g/mol. Its IUPAC name is pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID13090295
Molecular FormulaC25H43N3O7
Molecular Weight497.63 g/mol
Exact Mass497.31
IUPAC Namepentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCCCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C25H43N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-34-25(33)27-20-15-16-28(24(32)26-20)23-22(31)21(30)19(18-29)35-23/h15-16,19,21-23,29-31H,2-14,17-18H2,1H3,(H,26,27,32,33)/t19-,21-,22+,23-/m1/s1
InChIKeyPBPWGDQZTZMEBB-XBYSBRQOSA-N
XLogP3.49
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 13090295) is pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCCCCCCCCCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is PBPWGDQZTZMEBB-XBYSBRQOSA-N. The full InChI is InChI=1S/C25H43N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-34-25(33)27-20-15-16-28(24(32)26-20)23-22(31)21(30)19(18-29)35-23/h15-16,19,21-23,29-31H,2-14,17-18H2,1H3,(H,26,27,32,33)/t19-,21-,22+,23-/m1/s1.
What are the key properties of pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 497.63 g/mol, XLogP of 3.49, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 13090295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).