7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione

C10H12N4O7 — CID 54398032

IUPAC7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2c(ncn2OC2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C10H12N4O7/c15-1-3-5(16)6(17)9(20-3)21-14-2-11-7-4(14)8(18)13-10(19)12-7/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9?/m1/s1
InChIKeyVLKJAPVDNBPOQU-LZGMGDPASA-N
MW300.23 g/mol
LogP-3.72
Rot. Bonds3

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

7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione (PubChem CID 54398032) has the molecular formula C10H12N4O7 and a molecular weight of 300.23 g/mol. Its IUPAC name is 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione
PubChem CID54398032
Molecular FormulaC10H12N4O7
Molecular Weight300.23 g/mol
Exact Mass300.07
IUPAC Name7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2c(ncn2OC2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C10H12N4O7/c15-1-3-5(16)6(17)9(20-3)21-14-2-11-7-4(14)8(18)13-10(19)12-7/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9?/m1/s1
InChIKeyVLKJAPVDNBPOQU-LZGMGDPASA-N
XLogP-3.72
TPSA162.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-3.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione with MolForge

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Related Compounds

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione
CID 18661185
9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 171699514
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
CID 22508218
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 123727350
2-amino-9-[(2R,3R,4R,5R)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137139921
2-(2-amino-6-aminooxypurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 143758641
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol
CID 101235214
(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 102067546
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetic acid
CID 123211349
6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]-1H-pyrimidin-2-one
CID 90116262
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione?
The IUPAC name of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione (CID 54398032) is 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione.
What is the SMILES notation for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione?
The canonical SMILES for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione is O=c1[nH]c(=O)c2c(ncn2OC2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1.
What is the InChIKey of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione?
The InChIKey is VLKJAPVDNBPOQU-LZGMGDPASA-N. The full InChI is InChI=1S/C10H12N4O7/c15-1-3-5(16)6(17)9(20-3)21-14-2-11-7-4(14)8(18)13-10(19)12-7/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9?/m1/s1.
What are the key properties of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione?
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione has a molecular weight of 300.23 g/mol, XLogP of -3.72, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione is sourced from PubChem (CID 54398032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).