10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride

C9H12ClN3O4 — CID 74324882

IUPAC10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride
SMILESNc1cc[n+]2c(n1)OC1C(O)C(CO)OC12.[Cl-]
InChIInChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H
InChIKeyKZOWNALBTMILAP-UHFFFAOYSA-N
MW261.67 g/mol
LogP-5.03
Rot. Bonds1

About 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride

10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride (PubChem CID 74324882) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.67 g/mol. Its IUPAC name is 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride.

Molecular Properties

Compound Name10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride
PubChem CID74324882
Molecular FormulaC9H12ClN3O4
Molecular Weight261.67 g/mol
Exact Mass261.05
IUPAC Name10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride
SMILESNc1cc[n+]2c(n1)OC1C(O)C(CO)OC12.[Cl-]
InChIInChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H
InChIKeyKZOWNALBTMILAP-UHFFFAOYSA-N
XLogP-5.03
TPSA101.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 5-5.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride with MolForge

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Related Compounds

[(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 90669251
6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
CID 23277867
(5R,6R,6aR)-2-amino-5-(hydroxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-6-ol
CID 101418461
[10-amino-4-(hydroxymethyl)-3-oxa-7-thia-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-yl] acetate
CID 5247273
4-amino-3-[[6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-3-ium-1-yl]methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-one
CID 129118453
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one
CID 10944747
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
(3R,4R,5R)-2-(2,6-diaminopyrimidin-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 56631883
4-amino-1-[4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 154962551
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336

Frequently Asked Questions

What is the IUPAC name of 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride?
The IUPAC name of 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride (CID 74324882) is 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride.
What is the SMILES notation for 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride?
The canonical SMILES for 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride is Nc1cc[n+]2c(n1)OC1C(O)C(CO)OC12.[Cl-].
What is the InChIKey of 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride?
The InChIKey is KZOWNALBTMILAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H.
What are the key properties of 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride?
10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride has a molecular weight of 261.67 g/mol, XLogP of -5.03, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride is sourced from PubChem (CID 74324882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).