9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione

C10H16N4O6 — CID 58636311

IUPAC9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
SMILESO=C1NC(=O)C2N=CN(CC(O)[C@H](O)C(O)CO)C2N1
InChIInChI=1S/C10H16N4O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19/h3-8,15-18H,1-2H2,(H2,12,13,19,20)/t4?,5?,6?,7-,8?/m0/s1
InChIKeyOZNPBOFFTTUQMQ-IKTQEEBSSA-N
MW288.26 g/mol
LogP-4.06
Rot. Bonds5

About 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione

9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione (PubChem CID 58636311) has the molecular formula C10H16N4O6 and a molecular weight of 288.26 g/mol. Its IUPAC name is 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
PubChem CID58636311
Molecular FormulaC10H16N4O6
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
SMILESO=C1NC(=O)C2N=CN(CC(O)[C@H](O)C(O)CO)C2N1
InChIInChI=1S/C10H16N4O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19/h3-8,15-18H,1-2H2,(H2,12,13,19,20)/t4?,5?,6?,7-,8?/m0/s1
InChIKeyOZNPBOFFTTUQMQ-IKTQEEBSSA-N
XLogP-4.06
TPSA154.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.26
LogP ≤ 5-4.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

1-Deoxy-1-{[(5s)-2,6-Dioxo-5-(Propanoylamino)-1,2,5,6-Tetrahydropyrimidin-4-Yl]amino}-D-Ribitol
CID 135566348
US10981917, Example 163
CID 156907869
US11185100, Table 10.1
CID 45052333
US11185100, Table 8.10
CID 163199932
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 135076239
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 9893013
6,7-Dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-4a,5,6,7-tetrahydropteridine-2,4-dione
CID 58636321
1-(4,5-Dihydroxyhexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 126752278
3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
CID 157148974
1,3-dimethyl-7-pentofuranosyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 3455790
9-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4,5-trihydropurin-6-one
CID 3695494
9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 11346252

Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione?
The IUPAC name of 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione (CID 58636311) is 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione is O=C1NC(=O)C2N=CN(CC(O)[C@H](O)C(O)CO)C2N1.
What is the InChIKey of 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione?
The InChIKey is OZNPBOFFTTUQMQ-IKTQEEBSSA-N. The full InChI is InChI=1S/C10H16N4O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19/h3-8,15-18H,1-2H2,(H2,12,13,19,20)/t4?,5?,6?,7-,8?/m0/s1.
What are the key properties of 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione?
9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione has a molecular weight of 288.26 g/mol, XLogP of -4.06, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 58636311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).