2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione

C13H17N5O3 — CID 136851603

IUPAC2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione
SMILESCn1c(=O)c([C@@H]2CCCC[C@@H]2O)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H17N5O3/c1-18-10-9(11(20)17-13(14)16-10)15-8(12(18)21)6-4-2-3-5-7(6)19/h6-7,19H,2-5H2,1H3,(H3,14,16,17,20)/t6-,7+/m1/s1
InChIKeyQFDNAJLVDWQHJE-RQJHMYQMSA-N
MW291.31 g/mol
LogP-0.38
Rot. Bonds1

About 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione

2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione (PubChem CID 136851603) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione.

Molecular Properties

Compound Name2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione
PubChem CID136851603
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione
SMILESCn1c(=O)c([C@@H]2CCCC[C@@H]2O)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H17N5O3/c1-18-10-9(11(20)17-13(14)16-10)15-8(12(18)21)6-4-2-3-5-7(6)19/h6-7,19H,2-5H2,1H3,(H3,14,16,17,20)/t6-,7+/m1/s1
InChIKeyQFDNAJLVDWQHJE-RQJHMYQMSA-N
XLogP-0.38
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione with MolForge

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Related Compounds

2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-methyl-6-oxo-1H-purine-8-carbaldehyde
CID 137003628
2-amino-6-(3,5-dimethoxyphenyl)-8-methyl-3H-pteridine-4,7-dione
CID 175169311
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-8-cyclopentyl-3H-pteridine-4,7-dione
CID 175977941
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
(1R,13R,14S)-5-amino-14-hydroxy-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-7-one
CID 136842155
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-8-hydroxy-6-(hydroxymethyl)-3H-pteridine-4,7-dione
CID 137234569
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;ethane
CID 143150519
2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione
CID 175788875

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione?
The IUPAC name of 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione (CID 136851603) is 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione.
What is the SMILES notation for 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione?
The canonical SMILES for 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione is Cn1c(=O)c([C@@H]2CCCC[C@@H]2O)nc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione?
The InChIKey is QFDNAJLVDWQHJE-RQJHMYQMSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-18-10-9(11(20)17-13(14)16-10)15-8(12(18)21)6-4-2-3-5-7(6)19/h6-7,19H,2-5H2,1H3,(H3,14,16,17,20)/t6-,7+/m1/s1.
What are the key properties of 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione?
2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione has a molecular weight of 291.31 g/mol, XLogP of -0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione is sourced from PubChem (CID 136851603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).