1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione

C23H20N4O6 — CID 51349359

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C23H20N4O6/c28-11-14-18(29)19(30)22(33-14)27-20-17(21(31)26-23(27)32)24-15(12-7-3-1-4-8-12)16(25-20)13-9-5-2-6-10-13/h1-10,14,18-19,22,28-30H,11H2,(H,26,31,32)/t14-,18-,19-,22-/m1/s1
InChIKeyMZTVKIFKQDHTFH-RCAWKPMRSA-N
MW448.44 g/mol
LogP0.43
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione (PubChem CID 51349359) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione
PubChem CID51349359
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C23H20N4O6/c28-11-14-18(29)19(30)22(33-14)27-20-17(21(31)26-23(27)32)24-15(12-7-3-1-4-8-12)16(25-20)13-9-5-2-6-10-13/h1-10,14,18-19,22,28-30H,11H2,(H,26,31,32)/t14-,18-,19-,22-/m1/s1
InChIKeyMZTVKIFKQDHTFH-RCAWKPMRSA-N
XLogP0.43
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one
CID 11035318
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
CID 23423401
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
CID 154717139
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylthieno[3,2-d]pyrimidine-2,4-dione
CID 10339482
2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136897186
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one
CID 135682605
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 155898499
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione (CID 51349359) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(-c3ccccc3)c(-c3ccccc3)nc12.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione?
The InChIKey is MZTVKIFKQDHTFH-RCAWKPMRSA-N. The full InChI is InChI=1S/C23H20N4O6/c28-11-14-18(29)19(30)22(33-14)27-20-17(21(31)26-23(27)32)24-15(12-7-3-1-4-8-12)16(25-20)13-9-5-2-6-10-13/h1-10,14,18-19,22,28-30H,11H2,(H,26,31,32)/t14-,18-,19-,22-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione has a molecular weight of 448.44 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione is sourced from PubChem (CID 51349359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).