3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione

C11H12N4O6 — CID 118005099

IUPAC3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESO=c1ncc2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)nc2[nH]1
InChIInChI=1S/C11H12N4O6/c16-3-5-6(17)7(18)9(21-5)15-2-4-1-12-10(19)13-8(4)14-11(15)20/h1-2,5-7,9,16-18H,3H2,(H,13,14,19,20)/t5-,6?,7+,9-/m1/s1
InChIKeyCOGXKBOJHRKTGC-AOXOCZDOSA-N
MW296.24 g/mol
LogP-2.91
Rot. Bonds2

About 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione

3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione (PubChem CID 118005099) has the molecular formula C11H12N4O6 and a molecular weight of 296.24 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione
PubChem CID118005099
Molecular FormulaC11H12N4O6
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Name3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione
SMILESO=c1ncc2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)nc2[nH]1
InChIInChI=1S/C11H12N4O6/c16-3-5-6(17)7(18)9(21-5)15-2-4-1-12-10(19)13-8(4)14-11(15)20/h1-2,5-7,9,16-18H,3H2,(H,13,14,19,20)/t5-,6?,7+,9-/m1/s1
InChIKeyCOGXKBOJHRKTGC-AOXOCZDOSA-N
XLogP-2.91
TPSA150.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 134914469
6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 132554836
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-8H-pteridine-2,7-dione
CID 144823536
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 144823552
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 123855805
3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pteridine-2,7-dione
CID 122543363
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118004808
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,5-dione
CID 118004796
3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 70853210
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione (CID 118005099) is 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione is O=c1ncc2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)nc2[nH]1.
What is the InChIKey of 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione?
The InChIKey is COGXKBOJHRKTGC-AOXOCZDOSA-N. The full InChI is InChI=1S/C11H12N4O6/c16-3-5-6(17)7(18)9(21-5)15-2-4-1-12-10(19)13-8(4)14-11(15)20/h1-2,5-7,9,16-18H,3H2,(H,13,14,19,20)/t5-,6?,7+,9-/m1/s1.
What are the key properties of 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione?
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione has a molecular weight of 296.24 g/mol, XLogP of -2.91, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 118005099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).