1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea

C7H14N4O5 — CID 58400267

IUPAC1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
SMILESNC(N)=NC(=O)N[C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C7H14N4O5/c8-6(9)11-7(15)10-5-4(14)3(13)2(1-12)16-5/h2-5,12-14H,1H2,(H5,8,9,10,11,15)/t2-,3+,4?,5-/m1/s1
InChIKeyKSNSQOVBNYYHLW-YQWWZGPCSA-N
MW234.21 g/mol
LogP-3.59
Rot. Bonds2

About 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea

1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea (PubChem CID 58400267) has the molecular formula C7H14N4O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
PubChem CID58400267
Molecular FormulaC7H14N4O5
Molecular Weight234.21 g/mol
Exact Mass234.10
IUPAC Name1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
SMILESNC(N)=NC(=O)N[C@@H]1O[C@H](CO)[C@H](O)C1O
InChIInChI=1S/C7H14N4O5/c8-6(9)11-7(15)10-5-4(14)3(13)2(1-12)16-5/h2-5,12-14H,1H2,(H5,8,9,10,11,15)/t2-,3+,4?,5-/m1/s1
InChIKeyKSNSQOVBNYYHLW-YQWWZGPCSA-N
XLogP-3.59
TPSA163.42 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.21
LogP ≤ 5-3.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
2-amino-N-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetamide;hydrochloride
CID 171381064
2-bromo-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 6453781
2-bromo-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 11174069
[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
CID 176657613
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]guanidine
CID 3837727
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008
N,N'-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentadecanediamide
CID 101019332
2-deuterio-N-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 140868360
N,N'-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecanediamide
CID 54571177

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea (CID 58400267) is 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea is NC(N)=NC(=O)N[C@@H]1O[C@H](CO)[C@H](O)C1O.
What is the InChIKey of 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
The InChIKey is KSNSQOVBNYYHLW-YQWWZGPCSA-N. The full InChI is InChI=1S/C7H14N4O5/c8-6(9)11-7(15)10-5-4(14)3(13)2(1-12)16-5/h2-5,12-14H,1H2,(H5,8,9,10,11,15)/t2-,3+,4?,5-/m1/s1.
What are the key properties of 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea?
1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea has a molecular weight of 234.21 g/mol, XLogP of -3.59, 2 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea is sourced from PubChem (CID 58400267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).