[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid

C22H22N4O9S — CID 19000665

IUPAC[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid
SMILESCNC(=O)O.COc1ccc2c(c1)C(=O)c1c(cc(CO)c3c1CC(OS(C)(=O)=O)C3N=[N+]=[N-])C2=O
InChIInChI=1S/C20H17N3O7S.C2H5NO2/c1-29-10-3-4-11-12(6-10)20(26)17-13-7-15(30-31(2,27)28)18(22-23-21)16(13)9(8-24)5-14(17)19(11)25;1-3-2(4)5/h3-6,15,18,24H,7-8H2,1-2H3;3H,1H3,(H,4,5)
InChIKeyCOWWVUJSMWQMGR-UHFFFAOYSA-N
MW518.50 g/mol
LogP2.10
Rot. Bonds5

About [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid

[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid (PubChem CID 19000665) has the molecular formula C22H22N4O9S and a molecular weight of 518.50 g/mol. Its IUPAC name is [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid.

Molecular Properties

Compound Name[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid
PubChem CID19000665
Molecular FormulaC22H22N4O9S
Molecular Weight518.50 g/mol
Exact Mass518.11
IUPAC Name[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid
SMILESCNC(=O)O.COc1ccc2c(c1)C(=O)c1c(cc(CO)c3c1CC(OS(C)(=O)=O)C3N=[N+]=[N-])C2=O
InChIInChI=1S/C20H17N3O7S.C2H5NO2/c1-29-10-3-4-11-12(6-10)20(26)17-13-7-15(30-31(2,27)28)18(22-23-21)16(13)9(8-24)5-14(17)19(11)25;1-3-2(4)5/h3-6,15,18,24H,7-8H2,1-2H3;3H,1H3,(H,4,5)
InChIKeyCOWWVUJSMWQMGR-UHFFFAOYSA-N
XLogP2.10
TPSA205.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid?
The IUPAC name of [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid (CID 19000665) is [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid.
What is the SMILES notation for [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid?
The canonical SMILES for [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid is CNC(=O)O.COc1ccc2c(c1)C(=O)c1c(cc(CO)c3c1CC(OS(C)(=O)=O)C3N=[N+]=[N-])C2=O.
What is the InChIKey of [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid?
The InChIKey is COWWVUJSMWQMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7S.C2H5NO2/c1-29-10-3-4-11-12(6-10)20(26)17-13-7-15(30-31(2,27)28)18(22-23-21)16(13)9(8-24)5-14(17)19(11)25;1-3-2(4)5/h3-6,15,18,24H,7-8H2,1-2H3;3H,1H3,(H,4,5).
What are the key properties of [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid?
[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid has a molecular weight of 518.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid is sourced from PubChem (CID 19000665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).