13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one

C14H16N6O5 — CID 135543622

IUPAC13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one
SMILESCc1nc2c(c(=O)[nH]1)c1c(N)ncnc1n2C1OC(CO)C(O)C1O
InChIInChI=1S/C14H16N6O5/c1-4-18-12-7(13(24)19-4)6-10(15)16-3-17-11(6)20(12)14-9(23)8(22)5(2-21)25-14/h3,5,8-9,14,21-23H,2H2,1H3,(H2,15,16,17)(H,18,19,24)
InChIKeyCURAVNRWCVYGNO-UHFFFAOYSA-N
MW348.32 g/mol
LogP-1.83
Rot. Bonds2

About 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one

13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one (PubChem CID 135543622) has the molecular formula C14H16N6O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one.

Molecular Properties

Compound Name13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one
PubChem CID135543622
Molecular FormulaC14H16N6O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one
SMILESCc1nc2c(c(=O)[nH]1)c1c(N)ncnc1n2C1OC(CO)C(O)C1O
InChIInChI=1S/C14H16N6O5/c1-4-18-12-7(13(24)19-4)6-10(15)16-3-17-11(6)20(12)14-9(23)8(22)5(2-21)25-14/h3,5,8-9,14,21-23H,2H2,1H3,(H2,15,16,17)(H,18,19,24)
InChIKeyCURAVNRWCVYGNO-UHFFFAOYSA-N
XLogP-1.83
TPSA172.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[13-amino-3,5-bis(methylsulfanyl)-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131884330
(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46873903
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135415643
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
[(2R,3S,4R,5R)-5-(3-amino-11,13-dioxo-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 73350443
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598

Frequently Asked Questions

What is the IUPAC name of 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one?
The IUPAC name of 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one (CID 135543622) is 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one.
What is the SMILES notation for 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one?
The canonical SMILES for 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one is Cc1nc2c(c(=O)[nH]1)c1c(N)ncnc1n2C1OC(CO)C(O)C1O.
What is the InChIKey of 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one?
The InChIKey is CURAVNRWCVYGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5/c1-4-18-12-7(13(24)19-4)6-10(15)16-3-17-11(6)20(12)14-9(23)8(22)5(2-21)25-14/h3,5,8-9,14,21-23H,2H2,1H3,(H2,15,16,17)(H,18,19,24).
What are the key properties of 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one?
13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one has a molecular weight of 348.32 g/mol, XLogP of -1.83, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one is sourced from PubChem (CID 135543622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).