2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione

C13H10N10O4 — CID 137321673

IUPAC2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione
SMILESNc1nc2c(c(=O)[nH]1)NC(=O)/C(=C\c1nc3nc(N)[nH]c(=O)c3[nH]c1=O)N2
InChIInChI=1S/C13H10N10O4/c14-12-20-6-4(10(26)22-12)18-8(24)2(16-6)1-3-9(25)19-5-7(17-3)21-13(15)23-11(5)27/h1H,(H,18,24)(H,19,25)(H3,14,16,20,22,26)(H4,15,17,21,23,27)/b3-1+
InChIKeySTEFGLSLWLJVLH-HNQUOIGGSA-N
MW370.29 g/mol
LogP-2.34
Rot. Bonds1

About 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione

2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione (PubChem CID 137321673) has the molecular formula C13H10N10O4 and a molecular weight of 370.29 g/mol. Its IUPAC name is 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione.

Molecular Properties

Compound Name2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione
PubChem CID137321673
Molecular FormulaC13H10N10O4
Molecular Weight370.29 g/mol
Exact Mass370.09
IUPAC Name2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione
SMILESNc1nc2c(c(=O)[nH]1)NC(=O)/C(=C\c1nc3nc(N)[nH]c(=O)c3[nH]c1=O)N2
InChIInChI=1S/C13H10N10O4/c14-12-20-6-4(10(26)22-12)18-8(24)2(16-6)1-3-9(25)19-5-7(17-3)21-13(15)23-11(5)27/h1H,(H,18,24)(H,19,25)(H3,14,16,20,22,26)(H4,15,17,21,23,27)/b3-1+
InChIKeySTEFGLSLWLJVLH-HNQUOIGGSA-N
XLogP-2.34
TPSA230.42 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.29
LogP ≤ 5-2.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione with MolForge

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Related Compounds

(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 135742599
2-amino-7,7-dimethyl-5,8-dihydro-3H-pteridine-4,6-dione
CID 135403820
2-amino-8-azido-1,7-dihydropurin-6-one
CID 135406871
2-amino-8-(2-methoxy-2-methylpropyl)-1,7-dihydropurin-6-one
CID 136680651
2-amino-8-(4-chlorophenyl)sulfanyl-1,7-dihydropurin-6-one
CID 135540455
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N,N-dimethylacetamide
CID 137225021
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
(8S)-2-amino-8-hydroxy-1,7,8,9-tetrahydropurin-6-one
CID 136740661
2-amino-5-methyl-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-4,6-dione
CID 136818761
8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one
CID 136659280
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione?
The IUPAC name of 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione (CID 137321673) is 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione.
What is the SMILES notation for 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione?
The canonical SMILES for 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione is Nc1nc2c(c(=O)[nH]1)NC(=O)/C(=C\c1nc3nc(N)[nH]c(=O)c3[nH]c1=O)N2.
What is the InChIKey of 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione?
The InChIKey is STEFGLSLWLJVLH-HNQUOIGGSA-N. The full InChI is InChI=1S/C13H10N10O4/c14-12-20-6-4(10(26)22-12)18-8(24)2(16-6)1-3-9(25)19-5-7(17-3)21-13(15)23-11(5)27/h1H,(H,18,24)(H,19,25)(H3,14,16,20,22,26)(H4,15,17,21,23,27)/b3-1+.
What are the key properties of 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione?
2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione has a molecular weight of 370.29 g/mol, XLogP of -2.34, 1 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(E)-(2-amino-4,6-dioxo-5,8-dihydro-3H-pteridin-7-ylidene)methyl]-3,5-dihydropteridine-4,6-dione is sourced from PubChem (CID 137321673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).