[(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate

C9H11FN3O7P — CID 90669028

IUPAC[(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
SMILES[H]/N=c1\nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O2
InChIInChI=1S/C9H11FN3O7P/c10-3-1-13-8-6(19-9(13)12-7(3)11)5(4(2-14)18-8)20-21(15,16)17/h1,4-6,8,11,14H,2H2,(H2,15,16,17)/b11-7-/t4-,5-,6-,8-/m1/s1
InChIKeyRQYFYOGATBJJKI-WOQIZAMCSA-N
MW323.17 g/mol
LogP-1.37
Rot. Bonds3

About [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate

[(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate (PubChem CID 90669028) has the molecular formula C9H11FN3O7P and a molecular weight of 323.17 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
PubChem CID90669028
Molecular FormulaC9H11FN3O7P
Molecular Weight323.17 g/mol
Exact Mass323.03
IUPAC Name[(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
SMILES[H]/N=c1\nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O2
InChIInChI=1S/C9H11FN3O7P/c10-3-1-13-8-6(19-9(13)12-7(3)11)5(4(2-14)18-8)20-21(15,16)17/h1,4-6,8,11,14H,2H2,(H2,15,16,17)/b11-7-/t4-,5-,6-,8-/m1/s1
InChIKeyRQYFYOGATBJJKI-WOQIZAMCSA-N
XLogP-1.37
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate with MolForge

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Related Compounds

(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol
CID 12884264
(2R,4R,5R,6S)-11-fluoro-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 5276643
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate;hydrochloride
CID 90677692
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dodecanoate
CID 90677711
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] nonanoate
CID 90677705
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluorooxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 155784041
(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol;hydrochloride
CID 25050
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride
CID 90677729
CID 137179828
CID 137179828
Guanosine-3'-monophosphate disodium
CID 170847403
(1R,9S,10R,12R)-10-(hydroxymethyl)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-12-ol
CID 23229106

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate?
The IUPAC name of [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate (CID 90669028) is [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate is [H]/N=c1\nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O2.
What is the InChIKey of [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate?
The InChIKey is RQYFYOGATBJJKI-WOQIZAMCSA-N. The full InChI is InChI=1S/C9H11FN3O7P/c10-3-1-13-8-6(19-9(13)12-7(3)11)5(4(2-14)18-8)20-21(15,16)17/h1,4-6,8,11,14H,2H2,(H2,15,16,17)/b11-7-/t4-,5-,6-,8-/m1/s1.
What are the key properties of [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate?
[(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate has a molecular weight of 323.17 g/mol, XLogP of -1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6R)-11-fluoro-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate is sourced from PubChem (CID 90669028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).