4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one

C11H14N6O3 — CID 135703690

IUPAC4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one
SMILESCN1NC2CC(CO)OC2n2c1nc1c(=O)[nH]cnc12
InChIInChI=1S/C11H14N6O3/c1-16-11-14-7-8(12-4-13-9(7)19)17(11)10-6(15-16)2-5(3-18)20-10/h4-6,10,15,18H,2-3H2,1H3,(H,12,13,19)
InChIKeyWMQODWKSSJPDSB-UHFFFAOYSA-N
MW278.27 g/mol
LogP-1.28
Rot. Bonds1

About 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one

4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one (PubChem CID 135703690) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one
PubChem CID135703690
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one
SMILESCN1NC2CC(CO)OC2n2c1nc1c(=O)[nH]cnc12
InChIInChI=1S/C11H14N6O3/c1-16-11-14-7-8(12-4-13-9(7)19)17(11)10-6(15-16)2-5(3-18)20-10/h4-6,10,15,18H,2-3H2,1H3,(H,12,13,19)
InChIKeyWMQODWKSSJPDSB-UHFFFAOYSA-N
XLogP-1.28
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one with MolForge

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Related Compounds

9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
8-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136663246
9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774228
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135420339
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774232
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-morpholin-4-yl-1H-purin-6-one
CID 135457092
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
CID 136805617
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 137161134
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 135583588
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one?
The IUPAC name of 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one (CID 135703690) is 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one.
What is the SMILES notation for 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one?
The canonical SMILES for 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one is CN1NC2CC(CO)OC2n2c1nc1c(=O)[nH]cnc12.
What is the InChIKey of 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one?
The InChIKey is WMQODWKSSJPDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-16-11-14-7-8(12-4-13-9(7)19)17(11)10-6(15-16)2-5(3-18)20-10/h4-6,10,15,18H,2-3H2,1H3,(H,12,13,19).
What are the key properties of 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one?
4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one has a molecular weight of 278.27 g/mol, XLogP of -1.28, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-8-methyl-3-oxa-1,7,8,10,13,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11(16),14-trien-12-one is sourced from PubChem (CID 135703690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).