[5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C11H16N5O13P3 — CID 137155069

IUPAC[5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC(=O)C12CC(n3[nH]c4c(=O)[nH]c(N)nc43)OC1C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H16N5O13P3/c1-3(17)11-2-4(16-8-5(15-16)9(18)14-10(12)13-8)26-6(11)7(11)27-31(22,23)29-32(24,25)28-30(19,20)21/h4,6-7,15H,2H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,13,14,18)
InChIKeyVLSMJAZQJCPJDG-UHFFFAOYSA-N
MW519.19 g/mol
LogP-0.78
Rot. Bonds8

About [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 137155069) has the molecular formula C11H16N5O13P3 and a molecular weight of 519.19 g/mol. Its IUPAC name is [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID137155069
Molecular FormulaC11H16N5O13P3
Molecular Weight519.19 g/mol
Exact Mass519.00
IUPAC Name[5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC(=O)C12CC(n3[nH]c4c(=O)[nH]c(N)nc43)OC1C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H16N5O13P3/c1-3(17)11-2-4(16-8-5(15-16)9(18)14-10(12)13-8)26-6(11)7(11)27-31(22,23)29-32(24,25)28-30(19,20)21/h4,6-7,15H,2H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,13,14,18)
InChIKeyVLSMJAZQJCPJDG-UHFFFAOYSA-N
XLogP-0.78
TPSA278.61 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 163764376
[[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135867692
[(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate
CID 135915264
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 170421052
[[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136716570
[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136594347
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164761343

Frequently Asked Questions

What is the IUPAC name of [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 137155069) is [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CC(=O)C12CC(n3[nH]c4c(=O)[nH]c(N)nc43)OC1C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is VLSMJAZQJCPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O13P3/c1-3(17)11-2-4(16-8-5(15-16)9(18)14-10(12)13-8)26-6(11)7(11)27-31(22,23)29-32(24,25)28-30(19,20)21/h4,6-7,15H,2H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,13,14,18).
What are the key properties of [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 519.19 g/mol, XLogP of -0.78, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-3-(3-amino-5-oxo-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2-dien-8-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 137155069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).