(1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione

C9H12N4O5 — CID 123692801

IUPAC(1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione
SMILESNNc1c2n(c(=O)[nH]c1=O)[C@@H]1O[C@H](CO2)C[C@@H]1O
InChIInChI=1S/C9H12N4O5/c10-12-5-6(15)11-9(16)13-7-4(14)1-3(18-7)2-17-8(5)13/h3-4,7,12,14H,1-2,10H2,(H,11,15,16)/t3-,4-,7+/m0/s1
InChIKeyAUOZJQPSVWIMGI-VJJSXZLQSA-N
MW256.22 g/mol
LogP-2.14
Rot. Bonds1

About (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione

(1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione (PubChem CID 123692801) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione.

Molecular Properties

Compound Name(1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione
PubChem CID123692801
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name(1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione
SMILESNNc1c2n(c(=O)[nH]c1=O)[C@@H]1O[C@H](CO2)C[C@@H]1O
InChIInChI=1S/C9H12N4O5/c10-12-5-6(15)11-9(16)13-7-4(14)1-3(18-7)2-17-8(5)13/h3-4,7,12,14H,1-2,10H2,(H,11,15,16)/t3-,4-,7+/m0/s1
InChIKeyAUOZJQPSVWIMGI-VJJSXZLQSA-N
XLogP-2.14
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione with MolForge

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Related Compounds

6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 131865431
6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
CID 71313544
(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
(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
6-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16665301
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
4,5-dihydroxy-1,3-dioxan-2-one
CID 139816851
5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922
(1R,8R,10S)-10-tert-butyl-8-hydroxy-6-methyl-12-oxa-2,4-diazatricyclo[7.2.1.02,7]dodec-6-ene-3,5-dione
CID 146619190
(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
6-fluoro-5-methyl-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-pyrimidine-2,4-dione
CID 140532598
1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 22895138

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione?
The IUPAC name of (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) is (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione.
What is the SMILES notation for (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione?
The canonical SMILES for (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione is NNc1c2n(c(=O)[nH]c1=O)[C@@H]1O[C@H](CO2)C[C@@H]1O.
What is the InChIKey of (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione?
The InChIKey is AUOZJQPSVWIMGI-VJJSXZLQSA-N. The full InChI is InChI=1S/C9H12N4O5/c10-12-5-6(15)11-9(16)13-7-4(14)1-3(18-7)2-17-8(5)13/h3-4,7,12,14H,1-2,10H2,(H,11,15,16)/t3-,4-,7+/m0/s1.
What are the key properties of (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione?
(1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione has a molecular weight of 256.22 g/mol, XLogP of -2.14, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S)-6-hydrazinyl-12-hydroxy-8,13-dioxa-2,4-diazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione is sourced from PubChem (CID 123692801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).