4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten

C13H20N4O7W — CID 23380444

IUPAC4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten
SMILESCOCC(O)C(O)C1OC(C(=O)O)=CC(N=C(N)N)C1NC=C=O.[W]
InChIInChI=1S/C13H20N4O7.W/c1-23-5-7(19)10(20)11-9(16-2-3-18)6(17-13(14)15)4-8(24-11)12(21)22;/h2,4,6-7,9-11,16,19-20H,5H2,1H3,(H,21,22)(H4,14,15,17);
InChIKeyOUIUQVRTMIQNKX-UHFFFAOYSA-N
MW528.16 g/mol
LogP-3.34
Rot. Bonds8

About 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten

4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten (PubChem CID 23380444) has the molecular formula C13H20N4O7W and a molecular weight of 528.16 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten
PubChem CID23380444
Molecular FormulaC13H20N4O7W
Molecular Weight528.16 g/mol
Exact Mass528.08
IUPAC Name4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten
SMILESCOCC(O)C(O)C1OC(C(=O)O)=CC(N=C(N)N)C1NC=C=O.[W]
InChIInChI=1S/C13H20N4O7.W/c1-23-5-7(19)10(20)11-9(16-2-3-18)6(17-13(14)15)4-8(24-11)12(21)22;/h2,4,6-7,9-11,16,19-20H,5H2,1H3,(H,21,22)(H4,14,15,17);
InChIKeyOUIUQVRTMIQNKX-UHFFFAOYSA-N
XLogP-3.34
TPSA189.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.16
LogP ≤ 5-3.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321
(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275965
(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5271915
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
CID 53398652
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 76974263
4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172875223
CID 174153183
CID 174153183
(2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 157431631
(4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71434239
(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6481551
actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide
CID 59051033
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 56603695

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten?
The IUPAC name of 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten (CID 23380444) is 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten.
What is the SMILES notation for 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten?
The canonical SMILES for 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten is COCC(O)C(O)C1OC(C(=O)O)=CC(N=C(N)N)C1NC=C=O.[W].
What is the InChIKey of 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten?
The InChIKey is OUIUQVRTMIQNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O7.W/c1-23-5-7(19)10(20)11-9(16-2-3-18)6(17-13(14)15)4-8(24-11)12(21)22;/h2,4,6-7,9-11,16,19-20H,5H2,1H3,(H,21,22)(H4,14,15,17);.
What are the key properties of 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten?
4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten has a molecular weight of 528.16 g/mol, XLogP of -3.34, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-methoxypropyl)-3-(2-oxoethenylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid;tungsten is sourced from PubChem (CID 23380444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).