1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate

C13H20N4O4S — CID 136650396

IUPAC1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(C(C)OS(C)=O)[nH]c1=O
InChIInChI=1S/C13H20N4O4S/c1-8(21-22(2)19)11-16-12(10(7-14)13(18)17-11)15-9-3-5-20-6-4-9/h7-9,14H,3-6H2,1-2H3,(H2,15,16,17,18)/b14-7+
InChIKeyKVAIERBNECDEFT-VGOFMYFVSA-N
MW328.39 g/mol
LogP0.73
Rot. Bonds6

About 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate

1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate (PubChem CID 136650396) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate.

Molecular Properties

Compound Name1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate
PubChem CID136650396
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(C(C)OS(C)=O)[nH]c1=O
InChIInChI=1S/C13H20N4O4S/c1-8(21-22(2)19)11-16-12(10(7-14)13(18)17-11)15-9-3-5-20-6-4-9/h7-9,14H,3-6H2,1-2H3,(H2,15,16,17,18)/b14-7+
InChIKeyKVAIERBNECDEFT-VGOFMYFVSA-N
XLogP0.73
TPSA117.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate?
The IUPAC name of 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate (CID 136650396) is 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate.
What is the SMILES notation for 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate?
The canonical SMILES for 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate is [H]/N=C/c1c(NC2CCOCC2)nc(C(C)OS(C)=O)[nH]c1=O.
What is the InChIKey of 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate?
The InChIKey is KVAIERBNECDEFT-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-8(21-22(2)19)11-16-12(10(7-14)13(18)17-11)15-9-3-5-20-6-4-9/h7-9,14H,3-6H2,1-2H3,(H2,15,16,17,18)/b14-7+.
What are the key properties of 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate?
1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate has a molecular weight of 328.39 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate is sourced from PubChem (CID 136650396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).