[2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C19H29N2O11P — CID 11294805

IUPAC[2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(CCN1CCCNc2c1c(=O)c2=O)OCOC(=O)OC(C)C
InChIInChI=1S/C19H29N2O11P/c1-12(2)31-18(24)27-10-29-33(26,30-11-28-19(25)32-13(3)4)9-8-21-7-5-6-20-14-15(21)17(23)16(14)22/h12-13,20H,5-11H2,1-4H3
InChIKeyRUSWEGNWNKRMNJ-UHFFFAOYSA-N
MW492.42 g/mol
LogP2.17
Rot. Bonds11

About [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 11294805) has the molecular formula C19H29N2O11P and a molecular weight of 492.42 g/mol. Its IUPAC name is [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID11294805
Molecular FormulaC19H29N2O11P
Molecular Weight492.42 g/mol
Exact Mass492.15
IUPAC Name[2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(CCN1CCCNc2c1c(=O)c2=O)OCOC(=O)OC(C)C
InChIInChI=1S/C19H29N2O11P/c1-12(2)31-18(24)27-10-29-33(26,30-11-28-19(25)32-13(3)4)9-8-21-7-5-6-20-14-15(21)17(23)16(14)22/h12-13,20H,5-11H2,1-4H3
InChIKeyRUSWEGNWNKRMNJ-UHFFFAOYSA-N
XLogP2.17
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 11294805) is [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(CCN1CCCNc2c1c(=O)c2=O)OCOC(=O)OC(C)C.
What is the InChIKey of [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is RUSWEGNWNKRMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O11P/c1-12(2)31-18(24)27-10-29-33(26,30-11-28-19(25)32-13(3)4)9-8-21-7-5-6-20-14-15(21)17(23)16(14)22/h12-13,20H,5-11H2,1-4H3.
What are the key properties of [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 492.42 g/mol, XLogP of 2.17, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 11294805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).