(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C16H25N7O3 — CID 57021952

IUPAC(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESCCN(CC=CCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C16H25N7O3/c1-2-22(6-4-3-5-17)7-10-12(24)13(25)16(26-10)23-9-21-11-14(18)19-8-20-15(11)23/h3-4,8-10,12-13,16,24-25H,2,5-7,17H2,1H3,(H2,18,19,20)/t10-,12?,13?,16-/m1/s1
InChIKeyDKMOTLIIHKDGMV-VHBSBENZSA-N
MW363.42 g/mol
LogP-1.14
Rot. Bonds7

About (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 57021952) has the molecular formula C16H25N7O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
PubChem CID57021952
Molecular FormulaC16H25N7O3
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESCCN(CC=CCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C16H25N7O3/c1-2-22(6-4-3-5-17)7-10-12(24)13(25)16(26-10)23-9-21-11-14(18)19-8-20-15(11)23/h3-4,8-10,12-13,16,24-25H,2,5-7,17H2,1H3,(H2,18,19,20)/t10-,12?,13?,16-/m1/s1
InChIKeyDKMOTLIIHKDGMV-VHBSBENZSA-N
XLogP-1.14
TPSA148.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
CID 25141776
(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 118725245
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3S,4R,5R)-2-[[[(Z)-4-amino-2-fluorobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 14722772
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 57021952) is (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is CCN(CC=CCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The InChIKey is DKMOTLIIHKDGMV-VHBSBENZSA-N. The full InChI is InChI=1S/C16H25N7O3/c1-2-22(6-4-3-5-17)7-10-12(24)13(25)16(26-10)23-9-21-11-14(18)19-8-20-15(11)23/h3-4,8-10,12-13,16,24-25H,2,5-7,17H2,1H3,(H2,18,19,20)/t10-,12?,13?,16-/m1/s1.
What are the key properties of (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 363.42 g/mol, XLogP of -1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 57021952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).