1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

C7H13N3O7 — CID 88701616

IUPAC1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESNC(=O)N(N=O)C1OC(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H13N3O7/c8-7(15)10(9-16)6-5(14)4(13)3(12)2(1-11)17-6/h2-6,11-14H,1H2,(H2,8,15)/t2?,3-,4+,5-,6?/m1/s1
InChIKeyVMTFEJIHPGBGJO-UWWPDOAWSA-N
MW251.19 g/mol
LogP-3.15
Rot. Bonds3

About 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 88701616) has the molecular formula C7H13N3O7 and a molecular weight of 251.19 g/mol. Its IUPAC name is 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

Compound Name1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
PubChem CID88701616
Molecular FormulaC7H13N3O7
Molecular Weight251.19 g/mol
Exact Mass251.08
IUPAC Name1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESNC(=O)N(N=O)C1OC(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H13N3O7/c8-7(15)10(9-16)6-5(14)4(13)3(12)2(1-11)17-6/h2-6,11-14H,1H2,(H2,8,15)/t2?,3-,4+,5-,6?/m1/s1
InChIKeyVMTFEJIHPGBGJO-UWWPDOAWSA-N
XLogP-3.15
TPSA165.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-3.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-6-nitrosooxane-3,4,5-triol
CID 154521767
2-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164585397
1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
CID 68915310
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
1-(2-chloroethyl)-3-ethyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 13092720
2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
N-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylacetamide
CID 54363629

Frequently Asked Questions

What is the IUPAC name of 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The IUPAC name of 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 88701616) is 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.
What is the SMILES notation for 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The canonical SMILES for 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is NC(=O)N(N=O)C1OC(CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The InChIKey is VMTFEJIHPGBGJO-UWWPDOAWSA-N. The full InChI is InChI=1S/C7H13N3O7/c8-7(15)10(9-16)6-5(14)4(13)3(12)2(1-11)17-6/h2-6,11-14H,1H2,(H2,8,15)/t2?,3-,4+,5-,6?/m1/s1.
What are the key properties of 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 251.19 g/mol, XLogP of -3.15, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroso-1-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 88701616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).