3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea

C11H21N3O8 — CID 22808135

IUPAC3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea
SMILESCCO[C@H]1O[C@H](C(O)NC(=O)N(CC)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21N3O8/c1-3-14(13-20)11(19)12-9(18)8-6(16)5(15)7(17)10(22-8)21-4-2/h5-10,15-18H,3-4H2,1-2H3,(H,12,19)/t5-,6-,7+,8-,9?,10-/m0/s1
InChIKeyWVLKMNWRRKEGQF-OEWAQJTESA-N
MW323.30 g/mol
LogP-2.14
Rot. Bonds6

About 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea

3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea (PubChem CID 22808135) has the molecular formula C11H21N3O8 and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea.

Molecular Properties

Compound Name3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea
PubChem CID22808135
Molecular FormulaC11H21N3O8
Molecular Weight323.30 g/mol
Exact Mass323.13
IUPAC Name3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea
SMILESCCO[C@H]1O[C@H](C(O)NC(=O)N(CC)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21N3O8/c1-3-14(13-20)11(19)12-9(18)8-6(16)5(15)7(17)10(22-8)21-4-2/h5-10,15-18H,3-4H2,1-2H3,(H,12,19)/t5-,6-,7+,8-,9?,10-/m0/s1
InChIKeyWVLKMNWRRKEGQF-OEWAQJTESA-N
XLogP-2.14
TPSA161.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea?
The IUPAC name of 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea (CID 22808135) is 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea.
What is the SMILES notation for 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea?
The canonical SMILES for 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea is CCO[C@H]1O[C@H](C(O)NC(=O)N(CC)N=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea?
The InChIKey is WVLKMNWRRKEGQF-OEWAQJTESA-N. The full InChI is InChI=1S/C11H21N3O8/c1-3-14(13-20)11(19)12-9(18)8-6(16)5(15)7(17)10(22-8)21-4-2/h5-10,15-18H,3-4H2,1-2H3,(H,12,19)/t5-,6-,7+,8-,9?,10-/m0/s1.
What are the key properties of 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea?
3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea has a molecular weight of 323.30 g/mol, XLogP of -2.14, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea is sourced from PubChem (CID 22808135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).