[(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol

C29H29FN2O4 — CID 175934697

IUPAC[(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol
SMILESOCC1(CO)O[C@@H](N2C=C(F)C=NC2)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29FN2O4/c30-25-17-31-21-32(18-25)27-16-26(28(19-33,20-34)36-27)35-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,17-18,26-27,33-34H,16,19-21H2/t26-,27+/m0/s1
InChIKeySUFMLLMXADGEPZ-RRPNLBNLSA-N
MW488.56 g/mol
LogP3.99
Rot. Bonds8

About [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol

[(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol (PubChem CID 175934697) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol
PubChem CID175934697
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name[(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol
SMILESOCC1(CO)O[C@@H](N2C=C(F)C=NC2)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29FN2O4/c30-25-17-31-21-32(18-25)27-16-26(28(19-33,20-34)36-27)35-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,17-18,26-27,33-34H,16,19-21H2/t26-,27+/m0/s1
InChIKeySUFMLLMXADGEPZ-RRPNLBNLSA-N
XLogP3.99
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-trityloxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 169068379
1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169068338
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 135009925
1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 169068519
(2S)-2-trityloxyoxirane
CID 142635645
(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 98478716
(1R,2S,5S)-2-phenylmethoxy-1-(phenylmethoxymethyl)-5-trityloxycyclopentan-1-ol
CID 156903596
1-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57148783
(1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
CID 169068420
CID 146029384
CID 146029384
(1R,4R)-4-trityloxycyclopent-2-en-1-ol
CID 11121433
trityl hypobromite
CID 21394946

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol?
The IUPAC name of [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol (CID 175934697) is [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol.
What is the SMILES notation for [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol?
The canonical SMILES for [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol is OCC1(CO)O[C@@H](N2C=C(F)C=NC2)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol?
The InChIKey is SUFMLLMXADGEPZ-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H29FN2O4/c30-25-17-31-21-32(18-25)27-16-26(28(19-33,20-34)36-27)35-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,17-18,26-27,33-34H,16,19-21H2/t26-,27+/m0/s1.
What are the key properties of [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol?
[(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol has a molecular weight of 488.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(5-fluoro-2H-pyrimidin-1-yl)-2-(hydroxymethyl)-3-trityloxyoxolan-2-yl]methanol is sourced from PubChem (CID 175934697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).