(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione

C14H26N6O3+2 — CID 6936424

IUPAC(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
SMILESCN1C(=O)[C@H]2[C@@H](NC(NCC[NH+]3CCOCC3)=[N+]2C)N(C)C1=O
InChIInChI=1S/C14H24N6O3/c1-17-10-11(18(2)14(22)19(3)12(10)21)16-13(17)15-4-5-20-6-8-23-9-7-20/h10-11H,4-9H2,1-3H3,(H,15,16)/p+2/t10-,11+/m1/s1
InChIKeyJQHQRRPEANZWAX-MNOVXSKESA-P
MW326.40 g/mol
LogP-3.69
Rot. Bonds3

About (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione

(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione (PubChem CID 6936424) has the molecular formula C14H26N6O3+2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
PubChem CID6936424
Molecular FormulaC14H26N6O3+2
Molecular Weight326.40 g/mol
Exact Mass326.21
IUPAC Name(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
SMILESCN1C(=O)[C@H]2[C@@H](NC(NCC[NH+]3CCOCC3)=[N+]2C)N(C)C1=O
InChIInChI=1S/C14H24N6O3/c1-17-10-11(18(2)14(22)19(3)12(10)21)16-13(17)15-4-5-20-6-8-23-9-7-20/h10-11H,4-9H2,1-3H3,(H,15,16)/p+2/t10-,11+/m1/s1
InChIKeyJQHQRRPEANZWAX-MNOVXSKESA-P
XLogP-3.69
TPSA81.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-3.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1,3,7-Trimethyl-8-[(2-morpholinoethyl)amino]-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 135490196
1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
N,4-diethyl-2-(morpholine-4-carbonyl)piperazine-1-carboxamide
CID 24733177
1-N-(2-morpholin-4-ylethyl)piperazine-1,3-dicarboxamide
CID 69513540
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 136477485
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 136477499
N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide
CID 154999027
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The IUPAC name of (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione (CID 6936424) is (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione.
What is the SMILES notation for (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The canonical SMILES for (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione is CN1C(=O)[C@H]2[C@@H](NC(NCC[NH+]3CCOCC3)=[N+]2C)N(C)C1=O.
What is the InChIKey of (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The InChIKey is JQHQRRPEANZWAX-MNOVXSKESA-P. The full InChI is InChI=1S/C14H24N6O3/c1-17-10-11(18(2)14(22)19(3)12(10)21)16-13(17)15-4-5-20-6-8-23-9-7-20/h10-11H,4-9H2,1-3H3,(H,15,16)/p+2/t10-,11+/m1/s1.
What are the key properties of (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione?
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione has a molecular weight of 326.40 g/mol, XLogP of -3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione is sourced from PubChem (CID 6936424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).