(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol

C7H16N2O5 — CID 126608918

IUPAC(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESNCN[C@H]1C(O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H16N2O5/c8-2-9-4-6(12)5(11)3(1-10)14-7(4)13/h3-7,9-13H,1-2,8H2/t3?,4-,5+,6-,7?/m1/s1
InChIKeyNBIXMSMUUWJSHS-CXJSFISGSA-N
MW208.21 g/mol
LogP-3.71
Rot. Bonds3

About (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol

(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 126608918) has the molecular formula C7H16N2O5 and a molecular weight of 208.21 g/mol. Its IUPAC name is (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID126608918
Molecular FormulaC7H16N2O5
Molecular Weight208.21 g/mol
Exact Mass208.11
IUPAC Name(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESNCN[C@H]1C(O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H16N2O5/c8-2-9-4-6(12)5(11)3(1-10)14-7(4)13/h3-7,9-13H,1-2,8H2/t3?,4-,5+,6-,7?/m1/s1
InChIKeyNBIXMSMUUWJSHS-CXJSFISGSA-N
XLogP-3.71
TPSA128.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.21
LogP ≤ 5-3.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol with MolForge

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Related Compounds

(3R,4R,5R,6R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58606874
(3R,5S)-3-(ethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70829993
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(propylamino)oxane-2,4,5-triol
CID 57353518
(5S,6R)-3-(hydroxyamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 175358932
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 91580441
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(3S,4R,5S,6R)-3-(cyclopropylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 143537967
(3R,4R,5S,6R)-3-(hexylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974837
N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]formamide
CID 54146447

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol (CID 126608918) is (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol is NCN[C@H]1C(O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is NBIXMSMUUWJSHS-CXJSFISGSA-N. The full InChI is InChI=1S/C7H16N2O5/c8-2-9-4-6(12)5(11)3(1-10)14-7(4)13/h3-7,9-13H,1-2,8H2/t3?,4-,5+,6-,7?/m1/s1.
What are the key properties of (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol?
(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 208.21 g/mol, XLogP of -3.71, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 126608918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).