N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide

C18H25N3O4 — CID 176659075

IUPACN-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide
SMILESC#CCCCCC#CC(=C/N(C)C1C[C@@H](O)C(CO)O1)/C(N)=N/C=O
InChIInChI=1S/C18H25N3O4/c1-3-4-5-6-7-8-9-14(18(19)20-13-23)11-21(2)17-10-15(24)16(12-22)25-17/h1,11,13,15-17,22,24H,4-7,10,12H2,2H3,(H2,19,20,23)/b14-11-/t15-,16?,17?/m1/s1
InChIKeyJCZBTVWATJDXCC-VOXZAXERSA-N
MW347.42 g/mol
LogP-0.02
Rot. Bonds8

About N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide

N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide (PubChem CID 176659075) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide.

Molecular Properties

Compound NameN-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide
PubChem CID176659075
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide
SMILESC#CCCCCC#CC(=C/N(C)C1C[C@@H](O)C(CO)O1)/C(N)=N/C=O
InChIInChI=1S/C18H25N3O4/c1-3-4-5-6-7-8-9-14(18(19)20-13-23)11-21(2)17-10-15(24)16(12-22)25-17/h1,11,13,15-17,22,24H,4-7,10,12H2,2H3,(H2,19,20,23)/b14-11-/t15-,16?,17?/m1/s1
InChIKeyJCZBTVWATJDXCC-VOXZAXERSA-N
XLogP-0.02
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane
CID 142864403
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
CID 89143772
N-[amino-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoylamino]methylidene]formamide
CID 88554016
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 121356688
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900733
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884
1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487195
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide?
The IUPAC name of N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide (CID 176659075) is N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide.
What is the SMILES notation for N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide?
The canonical SMILES for N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide is C#CCCCCC#CC(=C/N(C)C1C[C@@H](O)C(CO)O1)/C(N)=N/C=O.
What is the InChIKey of N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide?
The InChIKey is JCZBTVWATJDXCC-VOXZAXERSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-4-5-6-7-8-9-14(18(19)20-13-23)11-21(2)17-10-15(24)16(12-22)25-17/h1,11,13,15-17,22,24H,4-7,10,12H2,2H3,(H2,19,20,23)/b14-11-/t15-,16?,17?/m1/s1.
What are the key properties of N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide?
N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide has a molecular weight of 347.42 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-1-amino-2-[[[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]deca-3,9-diynylidene]formamide is sourced from PubChem (CID 176659075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).