[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C9H13N2O14P3 — CID 146173813

IUPAC[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=c1ccn2c(n1)O[C@H]1[C@H]2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]1O
InChIInChI=1S/C9H13N2O14P3/c12-5-1-2-11-8-7(23-9(11)10-5)6(13)4(22-8)3-21-27(17,18)25-28(19,20)24-26(14,15)16/h1-2,4,6-8,13H,3H2,(H,17,18)(H,19,20)(H2,14,15,16)/t4?,6-,7+,8+/m0/s1
InChIKeyBCVDHAYEJIHXLG-AUXBNOSTSA-N
MW466.13 g/mol
LogP-1.39
Rot. Bonds7

About [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 146173813) has the molecular formula C9H13N2O14P3 and a molecular weight of 466.13 g/mol. Its IUPAC name is [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID146173813
Molecular FormulaC9H13N2O14P3
Molecular Weight466.13 g/mol
Exact Mass465.96
IUPAC Name[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=c1ccn2c(n1)O[C@H]1[C@H]2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]1O
InChIInChI=1S/C9H13N2O14P3/c12-5-1-2-11-8-7(23-9(11)10-5)6(13)4(22-8)3-21-27(17,18)25-28(19,20)24-26(14,15)16/h1-2,4,6-8,13H,3H2,(H,17,18)(H,19,20)(H2,14,15,16)/t4?,6-,7+,8+/m0/s1
InChIKeyBCVDHAYEJIHXLG-AUXBNOSTSA-N
XLogP-1.39
TPSA233.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.13
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl acetate
CID 58834051
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 618321
(2S,4S,5S,6R)-5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 102248388
azane;[[(2S,3S,4R,5S)-5-(7-fluoro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10167267
[[(2S,3S,4R,5S)-5-(7-chloro-1-oxoisoquinolin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10232455
lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate
CID 138376054
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 146173813) is [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is O=c1ccn2c(n1)O[C@H]1[C@H]2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]1O.
What is the InChIKey of [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is BCVDHAYEJIHXLG-AUXBNOSTSA-N. The full InChI is InChI=1S/C9H13N2O14P3/c12-5-1-2-11-8-7(23-9(11)10-5)6(13)4(22-8)3-21-27(17,18)25-28(19,20)24-26(14,15)16/h1-2,4,6-8,13H,3H2,(H,17,18)(H,19,20)(H2,14,15,16)/t4?,6-,7+,8+/m0/s1.
What are the key properties of [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 466.13 g/mol, XLogP of -1.39, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 146173813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).