9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol

C35H38N10O8 — CID 158611587

IUPAC9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N5O4.C16H17N5O4/c1-19(2)27-14-12(8-25-11-6-4-3-5-7-11)26-18(15(14)28-19)24-10-23-13-16(20)21-9-22-17(13)24;17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-24-9-4-2-1-3-5-9/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H2,20,21,22);1-5,7-8,10,12-13,16,22-23H,6H2,(H2,17,18,19)/t12-,14-,15-,18-;10-,12-,13-,16-/m11/s1
InChIKeyHWXBBYURHLHFAP-OTLAUQNNSA-N
MW726.75 g/mol
LogP2.01
Rot. Bonds8

About 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol (PubChem CID 158611587) has the molecular formula C35H38N10O8 and a molecular weight of 726.75 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
PubChem CID158611587
Molecular FormulaC35H38N10O8
Molecular Weight726.75 g/mol
Exact Mass726.29
IUPAC Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N5O4.C16H17N5O4/c1-19(2)27-14-12(8-25-11-6-4-3-5-7-11)26-18(15(14)28-19)24-10-23-13-16(20)21-9-22-17(13)24;17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-24-9-4-2-1-3-5-9/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H2,20,21,22);1-5,7-8,10,12-13,16,22-23H,6H2,(H2,17,18,19)/t12-,14-,15-,18-;10-,12-,13-,16-/m11/s1
InChIKeyHWXBBYURHLHFAP-OTLAUQNNSA-N
XLogP2.01
TPSA235.08 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

[(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
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[(E)-benzylideneamino]carbamate
CID 10527663
9-[(3aS,4S,6S,6aS)-2,2-dimethyl-6-(methylaminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 124930940
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-phenylcyclopropyl)methoxymethyl]oxolane-3,4-diol
CID 22838695
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 25047763

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol (CID 158611587) is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol?
The InChIKey is HWXBBYURHLHFAP-OTLAUQNNSA-N. The full InChI is InChI=1S/C19H21N5O4.C16H17N5O4/c1-19(2)27-14-12(8-25-11-6-4-3-5-7-11)26-18(15(14)28-19)24-10-23-13-16(20)21-9-22-17(13)24;17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(25-16)6-24-9-4-2-1-3-5-9/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H2,20,21,22);1-5,7-8,10,12-13,16,22-23H,6H2,(H2,17,18,19)/t12-,14-,15-,18-;10-,12-,13-,16-/m11/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol?
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol has a molecular weight of 726.75 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 158611587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).