[carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate

C9H12ClN7O5S — CID 87204469

IUPAC[carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate
SMILESNC(=O)OC(OC(N)=O)SCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C9H12ClN7O5S/c10-3-5(12)17-4(11)2(16-3)6(18)15-1-23-9(21-7(13)19)22-8(14)20/h9H,1H2,(H2,13,19)(H2,14,20)(H,15,18)(H4,11,12,17)
InChIKeyKNQADPZOUKJWBQ-UHFFFAOYSA-N
MW365.76 g/mol
LogP-0.81
Rot. Bonds6

About [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate

[carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate (PubChem CID 87204469) has the molecular formula C9H12ClN7O5S and a molecular weight of 365.76 g/mol. Its IUPAC name is [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate.

Molecular Properties

Compound Name[carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate
PubChem CID87204469
Molecular FormulaC9H12ClN7O5S
Molecular Weight365.76 g/mol
Exact Mass365.03
IUPAC Name[carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate
SMILESNC(=O)OC(OC(N)=O)SCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C9H12ClN7O5S/c10-3-5(12)17-4(11)2(16-3)6(18)15-1-23-9(21-7(13)19)22-8(14)20/h9H,1H2,(H2,13,19)(H2,14,20)(H,15,18)(H4,11,12,17)
InChIKeyKNQADPZOUKJWBQ-UHFFFAOYSA-N
XLogP-0.81
TPSA211.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343
3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide
CID 14406036
3,5-diamino-N-[(2R)-2-aminobutyl]-6-chloropyrazine-2-carboxamide
CID 44513113
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium
CID 58398853
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium
CID 57389653
3,5-diamino-6-chloro-N-[4-(dimethylamino)butyl]pyrazine-2-carboxamide
CID 57393343
1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 123418593
3,5-diamino-6-chloro-N-[N'-(2-hydroxyethyl)carbamimidoyl]pyrazine-2-carboxamide;hydrobromide
CID 162336366
3,5-diamino-6-chloro-N-(pyrazol-1-ylmethyl)pyrazine-2-carboxamide
CID 123590520
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[1-(methanesulfonamido)ethyl]-dimethylazanium
CID 87366097
3,5-diamino-N-[2-(1-aminopentan-3-ylamino)ethyl]-6-chloropyrazine-2-carboxamide
CID 23035418
3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 24739919

Frequently Asked Questions

What is the IUPAC name of [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate?
The IUPAC name of [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate (CID 87204469) is [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate.
What is the SMILES notation for [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate?
The canonical SMILES for [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate is NC(=O)OC(OC(N)=O)SCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate?
The InChIKey is KNQADPZOUKJWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7O5S/c10-3-5(12)17-4(11)2(16-3)6(18)15-1-23-9(21-7(13)19)22-8(14)20/h9H,1H2,(H2,13,19)(H2,14,20)(H,15,18)(H4,11,12,17).
What are the key properties of [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate?
[carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate has a molecular weight of 365.76 g/mol, XLogP of -0.81, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate is sourced from PubChem (CID 87204469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).