[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol

C16H21N5O4 — CID 126723869

IUPAC[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
SMILESC=C(C)[C@@]12OC(C)(C)O[C@@H]1[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C16H21N5O4/c1-8(2)16-11(24-15(3,4)25-16)9(5-22)23-14(16)21-7-20-10-12(17)18-6-19-13(10)21/h6-7,9,11,14,22H,1,5H2,2-4H3,(H2,17,18,19)/t9-,11-,14-,16-/m1/s1
InChIKeyQVCHADFRHRVQSE-ROMFRFKVSA-N
MW347.38 g/mol
LogP0.76
Rot. Bonds3

About [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 126723869) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID126723869
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
SMILESC=C(C)[C@@]12OC(C)(C)O[C@@H]1[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C16H21N5O4/c1-8(2)16-11(24-15(3,4)25-16)9(5-22)23-14(16)21-7-20-10-12(17)18-6-19-13(10)21/h6-7,9,11,14,22H,1,5H2,2-4H3,(H2,17,18,19)/t9-,11-,14-,16-/m1/s1
InChIKeyQVCHADFRHRVQSE-ROMFRFKVSA-N
XLogP0.76
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol
CID 66556043
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 176613109
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 152762007
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol (CID 126723869) is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol is C=C(C)[C@@]12OC(C)(C)O[C@@H]1[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is QVCHADFRHRVQSE-ROMFRFKVSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-8(2)16-11(24-15(3,4)25-16)9(5-22)23-14(16)21-7-20-10-12(17)18-6-19-13(10)21/h6-7,9,11,14,22H,1,5H2,2-4H3,(H2,17,18,19)/t9-,11-,14-,16-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 347.38 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a-prop-1-en-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 126723869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).