(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C14H17N5O3 — CID 10402711

IUPAC(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](n3cnc4c(N)ncnc43)C=C[C@@H]2O1
InChIInChI=1S/C14H17N5O3/c1-14(2)21-8-4-3-7(10(20)11(8)22-14)19-6-18-9-12(15)16-5-17-13(9)19/h3-8,10-11,20H,1-2H3,(H2,15,16,17)/t7-,8-,10-,11-/m0/s1
InChIKeyPTIBKYUXRVNJOX-UUTMEEIUSA-N
MW303.32 g/mol
LogP0.40
Rot. Bonds1

About (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 10402711) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID10402711
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](n3cnc4c(N)ncnc43)C=C[C@@H]2O1
InChIInChI=1S/C14H17N5O3/c1-14(2)21-8-4-3-7(10(20)11(8)22-14)19-6-18-9-12(15)16-5-17-13(9)19/h3-8,10-11,20H,1-2H3,(H2,15,16,17)/t7-,8-,10-,11-/m0/s1
InChIKeyPTIBKYUXRVNJOX-UUTMEEIUSA-N
XLogP0.40
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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Related Compounds

9-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 163281984
9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 67400704
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
[(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
(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
(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
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
(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
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
(2S)-2-[(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]-2-hydroxyacetic acid
CID 97305094

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 10402711) is (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@@H]2[C@@H](O)[C@@H](n3cnc4c(N)ncnc43)C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is PTIBKYUXRVNJOX-UUTMEEIUSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-14(2)21-8-4-3-7(10(20)11(8)22-14)19-6-18-9-12(15)16-5-17-13(9)19/h3-8,10-11,20H,1-2H3,(H2,15,16,17)/t7-,8-,10-,11-/m0/s1.
What are the key properties of (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 303.32 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 10402711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).