9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione

C13H20N4O6 — CID 177270682

IUPAC9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1CN(C)c2c1[nH]c(=O)n(C)c2=O
InChIInChI=1S/C13H20N4O6/c1-15-5-17(10-7(15)11(20)16(2)13(21)14-10)12-9(22-3)8(19)6(4-18)23-12/h6,8-9,12,18-19H,4-5H2,1-3H3,(H,14,21)/t6-,8-,9-,12-/m1/s1
InChIKeyVPDFGOCNRCNUJR-WOUKDFQISA-N
MW328.33 g/mol
LogP-2.62
Rot. Bonds3

About 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione (PubChem CID 177270682) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione
PubChem CID177270682
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1CN(C)c2c1[nH]c(=O)n(C)c2=O
InChIInChI=1S/C13H20N4O6/c1-15-5-17(10-7(15)11(20)16(2)13(21)14-10)12-9(22-3)8(19)6(4-18)23-12/h6,8-9,12,18-19H,4-5H2,1-3H3,(H,14,21)/t6-,8-,9-,12-/m1/s1
InChIKeyVPDFGOCNRCNUJR-WOUKDFQISA-N
XLogP-2.62
TPSA120.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-2.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione with MolForge

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Related Compounds

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
CID 18371135
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
3-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 123889381
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
methyl 2-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 118370248
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135764626
5-(furan-2-yl)-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 137346607
methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate
CID 172745372
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione?
The IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione (CID 177270682) is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione?
The canonical SMILES for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1CN(C)c2c1[nH]c(=O)n(C)c2=O.
What is the InChIKey of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione?
The InChIKey is VPDFGOCNRCNUJR-WOUKDFQISA-N. The full InChI is InChI=1S/C13H20N4O6/c1-15-5-17(10-7(15)11(20)16(2)13(21)14-10)12-9(22-3)8(19)6(4-18)23-12/h6,8-9,12,18-19H,4-5H2,1-3H3,(H,14,21)/t6-,8-,9-,12-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione?
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione has a molecular weight of 328.33 g/mol, XLogP of -2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,7-dimethyl-3,8-dihydropurine-2,6-dione is sourced from PubChem (CID 177270682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).