9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C17H23N5O5 — CID 10690980

IUPAC9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1cnc3c(N)ncnc31)O[C@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23N5O5/c1-16(2)23-5-8(25-16)10-11-12(27-17(3,4)26-11)15(24-10)22-7-21-9-13(18)19-6-20-14(9)22/h6-8,10-12,15H,5H2,1-4H3,(H2,18,19,20)/t8-,10+,11-,12-,15-/m1/s1
InChIKeyZERSKHLHHAQVLT-UGEBGDRKSA-N
MW377.40 g/mol
LogP0.98
Rot. Bonds2

About 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 10690980) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
PubChem CID10690980
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1cnc3c(N)ncnc31)O[C@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23N5O5/c1-16(2)23-5-8(25-16)10-11-12(27-17(3,4)26-11)15(24-10)22-7-21-9-13(18)19-6-20-14(9)22/h6-8,10-12,15H,5H2,1-4H3,(H2,18,19,20)/t8-,10+,11-,12-,15-/m1/s1
InChIKeyZERSKHLHHAQVLT-UGEBGDRKSA-N
XLogP0.98
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine 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-[(4aS,7R,8aR)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-amine
CID 102516834
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350
(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 1277507
(3aR,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 78319242
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 6779534
4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 3308564
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
7-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 122482658
[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylimino-iminoazanium
CID 6332755
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
9-[(6R,6aS)-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclobutane]-6-yl]purin-6-amine
CID 167591593

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The IUPAC name of 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 10690980) is 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1cnc3c(N)ncnc31)O[C@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The InChIKey is ZERSKHLHHAQVLT-UGEBGDRKSA-N. The full InChI is InChI=1S/C17H23N5O5/c1-16(2)23-5-8(25-16)10-11-12(27-17(3,4)26-11)15(24-10)22-7-21-9-13(18)19-6-20-14(9)22/h6-8,10-12,15H,5H2,1-4H3,(H2,18,19,20)/t8-,10+,11-,12-,15-/m1/s1.
What are the key properties of 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 377.40 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 10690980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).