[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate

C22H29N5O8 — CID 137098977

IUPAC[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)OC(C)(C)C)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H29N5O8/c1-10(2)18(29)31-8-11-13-14(34-22(6,7)33-13)17(32-11)27-9-23-12-15(27)24-19(25-16(12)28)26-20(30)35-21(3,4)5/h9,11,13-14,17H,1,8H2,2-7H3,(H2,24,25,26,28,30)/t11-,13-,14-,17-/m1/s1
InChIKeyHEARMBAEGBAQQW-LSCFUAHRSA-N
MW491.50 g/mol
LogP2.00
Rot. Bonds5

About [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate (PubChem CID 137098977) has the molecular formula C22H29N5O8 and a molecular weight of 491.50 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate
PubChem CID137098977
Molecular FormulaC22H29N5O8
Molecular Weight491.50 g/mol
Exact Mass491.20
IUPAC Name[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)OC(C)(C)C)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H29N5O8/c1-10(2)18(29)31-8-11-13-14(34-22(6,7)33-13)17(32-11)27-9-23-12-15(27)24-19(25-16(12)28)26-20(30)35-21(3,4)5/h9,11,13-14,17H,1,8H2,2-7H3,(H2,24,25,26,28,30)/t11-,13-,14-,17-/m1/s1
InChIKeyHEARMBAEGBAQQW-LSCFUAHRSA-N
XLogP2.00
TPSA155.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite
CID 135858847
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135867901
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
N-[9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2,2-dimethoxypropane;methane
CID 157410736
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-amino-1H-purin-2-one
CID 11729835
9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 161050402
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-benzylpurin-6-yl]carbamate
CID 126586611
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 165065183

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate (CID 137098977) is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)OC(C)(C)C)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate?
The InChIKey is HEARMBAEGBAQQW-LSCFUAHRSA-N. The full InChI is InChI=1S/C22H29N5O8/c1-10(2)18(29)31-8-11-13-14(34-22(6,7)33-13)17(32-11)27-9-23-12-15(27)24-19(25-16(12)28)26-20(30)35-21(3,4)5/h9,11,13-14,17H,1,8H2,2-7H3,(H2,24,25,26,28,30)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate?
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate has a molecular weight of 491.50 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 137098977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).