3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione

C14H16N4O6 — CID 142256539

IUPAC3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione
SMILESO=c1[nH][nH]c(=O)c2cc3c(cc12)NCN3C1OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16N4O6/c19-3-9-10(20)11(21)14(24-9)18-4-15-7-1-5-6(2-8(7)18)13(23)17-16-12(5)22/h1-2,9-11,14-15,19-21H,3-4H2,(H,16,22)(H,17,23)/t9?,10-,11-,14?/m1/s1
InChIKeySDMGCSQGUGXKDO-JXRVJTEKSA-N
MW336.30 g/mol
LogP-2.16
Rot. Bonds2

About 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione

3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione (PubChem CID 142256539) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione
PubChem CID142256539
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione
SMILESO=c1[nH][nH]c(=O)c2cc3c(cc12)NCN3C1OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16N4O6/c19-3-9-10(20)11(21)14(24-9)18-4-15-7-1-5-6(2-8(7)18)13(23)17-16-12(5)22/h1-2,9-11,14-15,19-21H,3-4H2,(H,16,22)(H,17,23)/t9?,10-,11-,14?/m1/s1
InChIKeySDMGCSQGUGXKDO-JXRVJTEKSA-N
XLogP-2.16
TPSA150.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
CID 46876343
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 59649572
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dihydro-1H-purin-6-one
CID 21126088
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4,5-trione
CID 98575508
9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-7,8-dihydro-1H-purine-2-sulfonic acid
CID 136609748
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]piperazine-2,5-dione
CID 5273526
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxoimidazolidine-4-carboxamide
CID 53470397
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
CID 146673023
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 45074628
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione?
The IUPAC name of 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione (CID 142256539) is 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione.
What is the SMILES notation for 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione?
The canonical SMILES for 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione is O=c1[nH][nH]c(=O)c2cc3c(cc12)NCN3C1OC(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione?
The InChIKey is SDMGCSQGUGXKDO-JXRVJTEKSA-N. The full InChI is InChI=1S/C14H16N4O6/c19-3-9-10(20)11(21)14(24-9)18-4-15-7-1-5-6(2-8(7)18)13(23)17-16-12(5)22/h1-2,9-11,14-15,19-21H,3-4H2,(H,16,22)(H,17,23)/t9?,10-,11-,14?/m1/s1.
What are the key properties of 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione?
3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione has a molecular weight of 336.30 g/mol, XLogP of -2.16, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,6,7-tetrahydroimidazo[4,5-g]phthalazine-5,8-dione is sourced from PubChem (CID 142256539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).