3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol

C22H34N6O4 — CID 70676311

IUPAC3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol
SMILESC=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCO)C(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H34N6O4/c1-6-8-23-19-16-20(25-12-24-19)28(13-26-16)21-18-17(31-22(4,5)32-18)15(30-21)11-27(14(2)3)9-7-10-29/h6,12-15,17-18,21,29H,1,7-11H2,2-5H3,(H,23,24,25)/t15-,17-,18-,21-/m1/s1
InChIKeyVKRANYQUPVRCPG-QTQZEZTPSA-N
MW446.55 g/mol
LogP1.93
Rot. Bonds10

About 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol

3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol (PubChem CID 70676311) has the molecular formula C22H34N6O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol
PubChem CID70676311
Molecular FormulaC22H34N6O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Name3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol
SMILESC=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCO)C(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H34N6O4/c1-6-8-23-19-16-20(25-12-24-19)28(13-26-16)21-18-17(31-22(4,5)32-18)15(30-21)11-27(14(2)3)9-7-10-29/h6,12-15,17-18,21,29H,1,7-11H2,2-5H3,(H,23,24,25)/t15-,17-,18-,21-/m1/s1
InChIKeyVKRANYQUPVRCPG-QTQZEZTPSA-N
XLogP1.93
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol with MolForge

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Related Compounds

ethyl 5-[[(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-propan-2-ylamino]pentanoate
CID 67975278
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67989184
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
9-[(3aR,4R,6R,6aR)-6-[[(3-ethenylcyclobutyl)-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 126703520
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
5-[[(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-propan-2-ylamino]-5-oxopentanoic acid
CID 67975495
9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67975365
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
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol (CID 70676311) is 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol is C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCO)C(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol?
The InChIKey is VKRANYQUPVRCPG-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H34N6O4/c1-6-8-23-19-16-20(25-12-24-19)28(13-26-16)21-18-17(31-22(4,5)32-18)15(30-21)11-27(14(2)3)9-7-10-29/h6,12-15,17-18,21,29H,1,7-11H2,2-5H3,(H,23,24,25)/t15-,17-,18-,21-/m1/s1.
What are the key properties of 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol?
3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol has a molecular weight of 446.55 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(prop-2-enylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 70676311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).