(9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione

C9H9N5O5 — CID 98535234

IUPAC(9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione
SMILESO=c1[nH]c(=O)n2c3c1nnn3C[C@@H]1O[C@@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C9H9N5O5/c15-4-2-1-13-7-3(11-12-13)6(17)10-9(18)14(7)8(19-2)5(4)16/h2,4-5,8,15-16H,1H2,(H,10,17,18)/t2-,4-,5-,8+/m0/s1
InChIKeyXAQVEZCAWHLGTR-REZRJACNSA-N
MW267.20 g/mol
LogP-3.09
Rot. Bonds

About (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione

(9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione (PubChem CID 98535234) has the molecular formula C9H9N5O5 and a molecular weight of 267.20 g/mol. Its IUPAC name is (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione.

Molecular Properties

Compound Name(9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione
PubChem CID98535234
Molecular FormulaC9H9N5O5
Molecular Weight267.20 g/mol
Exact Mass267.06
IUPAC Name(9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione
SMILESO=c1[nH]c(=O)n2c3c1nnn3C[C@@H]1O[C@@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C9H9N5O5/c15-4-2-1-13-7-3(11-12-13)6(17)10-9(18)14(7)8(19-2)5(4)16/h2,4-5,8,15-16H,1H2,(H,10,17,18)/t2-,4-,5-,8+/m0/s1
InChIKeyXAQVEZCAWHLGTR-REZRJACNSA-N
XLogP-3.09
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 5-3.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione with MolForge

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Related Compounds

(10R,11R,12S,13R)-11,12-dihydroxy-15-oxa-1,3,6,8-tetrazatetracyclo[6.5.1.110,13.04,14]pentadeca-2,4(14)-diene-5,7-dione
CID 15939533
(9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione
CID 88568306
(9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one
CID 88570344
(1R,10R,11S,12R)-11,12-dihydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione
CID 23253919
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
CID 23423401
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione
CID 51349359
6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 100925599
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2,6-dioxopyrimidine-4-carbaldehyde
CID 25026900
(1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione
CID 123692801
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
2-amino-8-bromo-9-(2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl)-1H-purin-6-one
CID 135757714
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione
CID 133145240

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione?
The IUPAC name of (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione (CID 98535234) is (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione.
What is the SMILES notation for (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione?
The canonical SMILES for (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione is O=c1[nH]c(=O)n2c3c1nnn3C[C@@H]1O[C@@H]2[C@@H](O)[C@H]1O.
What is the InChIKey of (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione?
The InChIKey is XAQVEZCAWHLGTR-REZRJACNSA-N. The full InChI is InChI=1S/C9H9N5O5/c15-4-2-1-13-7-3(11-12-13)6(17)10-9(18)14(7)8(19-2)5(4)16/h2,4-5,8,15-16H,1H2,(H,10,17,18)/t2-,4-,5-,8+/m0/s1.
What are the key properties of (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione?
(9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione has a molecular weight of 267.20 g/mol, XLogP of -3.09, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,11R,12S)-10,11-dihydroxy-15-oxa-1,2,3,6,8-pentazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14)-diene-5,7-dione is sourced from PubChem (CID 98535234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).