2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol

C9H19N3O5 — CID 164585397

IUPAC2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C(N)=C/N(N)C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H19N3O5/c1-4(10)2-12(11)9-8(16)7(15)6(14)5(3-13)17-9/h2,5-9,13-16H,3,10-11H2,1H3/b4-2-
InChIKeyKGFQCRKOJUNSEK-RQOWECAXSA-N
MW249.27 g/mol
LogP-3.22
Rot. Bonds3

About 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164585397) has the molecular formula C9H19N3O5 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164585397
Molecular FormulaC9H19N3O5
Molecular Weight249.27 g/mol
Exact Mass249.13
IUPAC Name2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C(N)=C/N(N)C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H19N3O5/c1-4(10)2-12(11)9-8(16)7(15)6(14)5(3-13)17-9/h2,5-9,13-16H,3,10-11H2,1H3/b4-2-
InChIKeyKGFQCRKOJUNSEK-RQOWECAXSA-N
XLogP-3.22
TPSA145.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.27
LogP ≤ 5-3.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
CID 68915310
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
N-prop-2-enyl-N-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 163683883
1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 88701616
azane;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70501516
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
N-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylacetamide
CID 54363629
3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide
CID 154723410
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164585397) is 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol is C/C(N)=C/N(N)C1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KGFQCRKOJUNSEK-RQOWECAXSA-N. The full InChI is InChI=1S/C9H19N3O5/c1-4(10)2-12(11)9-8(16)7(15)6(14)5(3-13)17-9/h2,5-9,13-16H,3,10-11H2,1H3/b4-2-.
What are the key properties of 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 249.27 g/mol, XLogP of -3.22, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164585397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).