(3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol

C9H17NO5 — CID 131859263

IUPAC(3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol
SMILESNCC1C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H17NO5/c10-2-4-1-5-9(14-4)8(13)7(12)6(3-11)15-5/h4-9,11-13H,1-3,10H2/t4?,5-,6+,7+,8-,9-/m0/s1
InChIKeyUKYIXANOHZVAPD-JYSBLUDGSA-N
MW219.24 g/mol
LogP-2.42
Rot. Bonds2

About (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol

(3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol (PubChem CID 131859263) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol.

Molecular Properties

Compound Name(3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol
PubChem CID131859263
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol
SMILESNCC1C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H17NO5/c10-2-4-1-5-9(14-4)8(13)7(12)6(3-11)15-5/h4-9,11-13H,1-3,10H2/t4?,5-,6+,7+,8-,9-/m0/s1
InChIKeyUKYIXANOHZVAPD-JYSBLUDGSA-N
XLogP-2.42
TPSA105.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol with MolForge

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Related Compounds

(3aR,6S)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol
CID 152930911
(3aR,5R,6S,7S,7aS)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2,6,7-triol
CID 102475258
[2-(aminomethyl)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methanol
CID 73236465
(3R,4R,5R,6R)-2-(aminomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91077336
(2S,3R,4S,5S,6R)-2-(aminomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 13472020
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(3R)-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 134866326
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

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol?
The IUPAC name of (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol (CID 131859263) is (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol.
What is the SMILES notation for (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol?
The canonical SMILES for (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol is NCC1C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol?
The InChIKey is UKYIXANOHZVAPD-JYSBLUDGSA-N. The full InChI is InChI=1S/C9H17NO5/c10-2-4-1-5-9(14-4)8(13)7(12)6(3-11)15-5/h4-9,11-13H,1-3,10H2/t4?,5-,6+,7+,8-,9-/m0/s1.
What are the key properties of (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol?
(3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol has a molecular weight of 219.24 g/mol, XLogP of -2.42, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7S,7aR)-2-(aminomethyl)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6,7-diol is sourced from PubChem (CID 131859263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).