[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

C11H16N6O5 — CID 87250255

IUPAC[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNC(N)=NCCC[C@H](N)C(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C11H16N6O5/c12-5(2-1-3-15-10(13)14)8(19)22-9(20)6-4-7(18)17-11(21)16-6/h4-5H,1-3,12H2,(H4,13,14,15)(H2,16,17,18,21)/t5-/m0/s1
InChIKeyKPTIMGPPCGKWKM-YFKPBYRVSA-N
MW312.29 g/mol
LogP-2.87
Rot. Bonds6

About [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 87250255) has the molecular formula C11H16N6O5 and a molecular weight of 312.29 g/mol. Its IUPAC name is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID87250255
Molecular FormulaC11H16N6O5
Molecular Weight312.29 g/mol
Exact Mass312.12
IUPAC Name[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESNC(N)=NCCC[C@H](N)C(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C11H16N6O5/c12-5(2-1-3-15-10(13)14)8(19)22-9(20)6-4-7(18)17-11(21)16-6/h4-5H,1-3,12H2,(H4,13,14,15)(H2,16,17,18,21)/t5-/m0/s1
InChIKeyKPTIMGPPCGKWKM-YFKPBYRVSA-N
XLogP-2.87
TPSA199.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 5-2.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 87250255) is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is NC(N)=NCCC[C@H](N)C(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is KPTIMGPPCGKWKM-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H16N6O5/c12-5(2-1-3-15-10(13)14)8(19)22-9(20)6-4-7(18)17-11(21)16-6/h4-5H,1-3,12H2,(H4,13,14,15)(H2,16,17,18,21)/t5-/m0/s1.
What are the key properties of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 312.29 g/mol, XLogP of -2.87, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 87250255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).