2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol

C10H16IN5O3 — CID 144766943

IUPAC2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol
SMILESCOC(C)CO.Cn1cnc2c(=O)[nH]c(NI)nc21
InChIInChI=1S/C6H6IN5O.C4H10O2/c1-12-2-8-3-4(12)9-6(11-7)10-5(3)13;1-4(3-5)6-2/h2H,1H3,(H2,9,10,11,13);4-5H,3H2,1-2H3
InChIKeyKUUIHJUMHXSLRM-UHFFFAOYSA-N
MW381.17 g/mol
LogP0.43
Rot. Bonds3

About 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol

2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol (PubChem CID 144766943) has the molecular formula C10H16IN5O3 and a molecular weight of 381.17 g/mol. Its IUPAC name is 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol.

Molecular Properties

Compound Name2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol
PubChem CID144766943
Molecular FormulaC10H16IN5O3
Molecular Weight381.17 g/mol
Exact Mass381.03
IUPAC Name2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol
SMILESCOC(C)CO.Cn1cnc2c(=O)[nH]c(NI)nc21
InChIInChI=1S/C6H6IN5O.C4H10O2/c1-12-2-8-3-4(12)9-6(11-7)10-5(3)13;1-4(3-5)6-2/h2H,1H3,(H2,9,10,11,13);4-5H,3H2,1-2H3
InChIKeyKUUIHJUMHXSLRM-UHFFFAOYSA-N
XLogP0.43
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid
CID 136814895
9-methyl-2-(propylamino)-1H-purin-6-one
CID 170237995
(E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal
CID 136771561
9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
CID 137148777
N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153344791
(E)-5-hydroxy-4-methoxy-3-[[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]methyl]pent-2-enoic acid
CID 170586995
9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
CID 135829676
9-methyl-2-(oxolan-2-ylmethylamino)-1H-purin-6-one
CID 137288300
9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
CID 158648673
ethane;[9-(4-hydroxy-3-methoxybutyl)-6-oxo-1H-purin-2-yl]azanide;iridium
CID 169190538
2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane
CID 159212445
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039

Frequently Asked Questions

What is the IUPAC name of 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol?
The IUPAC name of 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol (CID 144766943) is 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol.
What is the SMILES notation for 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol?
The canonical SMILES for 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol is COC(C)CO.Cn1cnc2c(=O)[nH]c(NI)nc21.
What is the InChIKey of 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol?
The InChIKey is KUUIHJUMHXSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN5O.C4H10O2/c1-12-2-8-3-4(12)9-6(11-7)10-5(3)13;1-4(3-5)6-2/h2H,1H3,(H2,9,10,11,13);4-5H,3H2,1-2H3.
What are the key properties of 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol?
2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol has a molecular weight of 381.17 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol is sourced from PubChem (CID 144766943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).