[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate

C13H17NO7 — CID 130186746

IUPAC[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate
SMILES[2H]C(=O)OCc1ccc(OC2OC[C@@H](O)[C@H](O)[C@H]2O)c(N)c1
InChIInChI=1S/C13H17NO7/c14-8-3-7(4-19-6-15)1-2-10(8)21-13-12(18)11(17)9(16)5-20-13/h1-3,6,9,11-13,16-18H,4-5,14H2/t9-,11+,12-,13?/m1/s1/i6D
InChIKeySFNLLPQTUIDJBV-LSSCMSMOSA-N
MW300.29 g/mol
LogP-1.24
Rot. Bonds4

About [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate

[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate (PubChem CID 130186746) has the molecular formula C13H17NO7 and a molecular weight of 300.29 g/mol. Its IUPAC name is [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate.

Molecular Properties

Compound Name[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate
PubChem CID130186746
Molecular FormulaC13H17NO7
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate
SMILES[2H]C(=O)OCc1ccc(OC2OC[C@@H](O)[C@H](O)[C@H]2O)c(N)c1
InChIInChI=1S/C13H17NO7/c14-8-3-7(4-19-6-15)1-2-10(8)21-13-12(18)11(17)9(16)5-20-13/h1-3,6,9,11-13,16-18H,4-5,14H2/t9-,11+,12-,13?/m1/s1/i6D
InChIKeySFNLLPQTUIDJBV-LSSCMSMOSA-N
XLogP-1.24
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate with MolForge

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Related Compounds

(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
CID 176697532
CID 176697532
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162024797
[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate
CID 157332702
(2S,3R,4R,5S)-2-(4-aminophenoxy)oxane-3,4,5-triol
CID 688371
bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159923877
(2S,3R,4S,5R)-2-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 11173848
bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 157332701
(2S,3R,4R,5R)-2-(2-chlorophenoxy)oxane-3,4,5-triol
CID 7078165
(2S,3R,4R,5S)-2-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 758005
[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 140909401
1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 146116161

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate?
The IUPAC name of [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate (CID 130186746) is [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate.
What is the SMILES notation for [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate?
The canonical SMILES for [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate is [2H]C(=O)OCc1ccc(OC2OC[C@@H](O)[C@H](O)[C@H]2O)c(N)c1.
What is the InChIKey of [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate?
The InChIKey is SFNLLPQTUIDJBV-LSSCMSMOSA-N. The full InChI is InChI=1S/C13H17NO7/c14-8-3-7(4-19-6-15)1-2-10(8)21-13-12(18)11(17)9(16)5-20-13/h1-3,6,9,11-13,16-18H,4-5,14H2/t9-,11+,12-,13?/m1/s1/i6D.
What are the key properties of [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate?
[3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate has a molecular weight of 300.29 g/mol, XLogP of -1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl deuterioformate is sourced from PubChem (CID 130186746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).