(3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol

C7H12N2O5 — CID 10262319

IUPAC(3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
SMILESNC1=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@]2(O)CO
InChIInChI=1S/C7H12N2O5/c8-6-9-4-3(14-6)2(11)5(12)7(4,13)1-10/h2-5,10-13H,1H2,(H2,8,9)/t2-,3-,4-,5+,7+/m1/s1
InChIKeyBZVATLSLUPKXJY-PUKYJHRVSA-N
MW204.18 g/mol
LogP-3.47
Rot. Bonds1

About (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol

(3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol (PubChem CID 10262319) has the molecular formula C7H12N2O5 and a molecular weight of 204.18 g/mol. Its IUPAC name is (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol.

Molecular Properties

Compound Name(3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
PubChem CID10262319
Molecular FormulaC7H12N2O5
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name(3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
SMILESNC1=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@]2(O)CO
InChIInChI=1S/C7H12N2O5/c8-6-9-4-3(14-6)2(11)5(12)7(4,13)1-10/h2-5,10-13H,1H2,(H2,8,9)/t2-,3-,4-,5+,7+/m1/s1
InChIKeyBZVATLSLUPKXJY-PUKYJHRVSA-N
XLogP-3.47
TPSA128.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-3.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol?
The IUPAC name of (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol (CID 10262319) is (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol.
What is the SMILES notation for (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol?
The canonical SMILES for (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol is NC1=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@]2(O)CO.
What is the InChIKey of (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol?
The InChIKey is BZVATLSLUPKXJY-PUKYJHRVSA-N. The full InChI is InChI=1S/C7H12N2O5/c8-6-9-4-3(14-6)2(11)5(12)7(4,13)1-10/h2-5,10-13H,1H2,(H2,8,9)/t2-,3-,4-,5+,7+/m1/s1.
What are the key properties of (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol?
(3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol has a molecular weight of 204.18 g/mol, XLogP of -3.47, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6S,6aS)-2-amino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol is sourced from PubChem (CID 10262319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).