(2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol

C13H22N2O10 — CID 137317415

IUPAC(2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol
SMILESOCC1O[C@H](/N=C2/NC3C(O2)C(O)[C@H](O)C3(O)CO)C(O)C(O)[C@@H]1O
InChIInChI=1S/C13H22N2O10/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3?,4-,5?,6?,7?,8?,9?,10+,11+,13?/m1/s1
InChIKeyNRKVPNOUINUNKY-UVLJMQJJSA-N
MW366.32 g/mol
LogP-6.04
Rot. Bonds3

About (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol

(2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol (PubChem CID 137317415) has the molecular formula C13H22N2O10 and a molecular weight of 366.32 g/mol. Its IUPAC name is (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol.

Molecular Properties

Compound Name(2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol
PubChem CID137317415
Molecular FormulaC13H22N2O10
Molecular Weight366.32 g/mol
Exact Mass366.13
IUPAC Name(2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol
SMILESOCC1O[C@H](/N=C2/NC3C(O2)C(O)[C@H](O)C3(O)CO)C(O)C(O)[C@@H]1O
InChIInChI=1S/C13H22N2O10/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3?,4-,5?,6?,7?,8?,9?,10+,11+,13?/m1/s1
InChIKeyNRKVPNOUINUNKY-UVLJMQJJSA-N
XLogP-6.04
TPSA204.69 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500366.32
LogP ≤ 5-6.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol?
The IUPAC name of (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol (CID 137317415) is (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol.
What is the SMILES notation for (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol?
The canonical SMILES for (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol is OCC1O[C@H](/N=C2/NC3C(O2)C(O)[C@H](O)C3(O)CO)C(O)C(O)[C@@H]1O.
What is the InChIKey of (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol?
The InChIKey is NRKVPNOUINUNKY-UVLJMQJJSA-N. The full InChI is InChI=1S/C13H22N2O10/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3?,4-,5?,6?,7?,8?,9?,10+,11+,13?/m1/s1.
What are the key properties of (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol?
(2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol has a molecular weight of 366.32 g/mol, XLogP of -6.04, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-4-(hydroxymethyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imino-3a,5,6,6a-tetrahydro-3H-cyclopenta[d][1,3]oxazole-4,5,6-triol is sourced from PubChem (CID 137317415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).