(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

C14H17N5O6 — CID 97305094

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1cnc3c(N)ncnc31)O[C@@H]2[C@H](O)C(=O)O
InChIInChI=1S/C14H17N5O6/c1-14(2)24-8-7(6(20)13(21)22)23-12(9(8)25-14)19-4-18-5-10(15)16-3-17-11(5)19/h3-4,6-9,12,20H,1-2H3,(H,21,22)(H2,15,16,17)/t6-,7+,8+,9+,12+/m0/s1
InChIKeyIUCFFHJCDZLYLH-HRYDXZTJSA-N
MW351.32 g/mol
LogP-0.73
Rot. Bonds3

About (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

(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 (PubChem CID 97305094) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97305094
Molecular FormulaC14H17N5O6
Molecular Weight351.32 g/mol
Exact Mass351.12
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1cnc3c(N)ncnc31)O[C@@H]2[C@H](O)C(=O)O
InChIInChI=1S/C14H17N5O6/c1-14(2)24-8-7(6(20)13(21)22)23-12(9(8)25-14)19-4-18-5-10(15)16-3-17-11(5)19/h3-4,6-9,12,20H,1-2H3,(H,21,22)(H2,15,16,17)/t6-,7+,8+,9+,12+/m0/s1
InChIKeyIUCFFHJCDZLYLH-HRYDXZTJSA-N
XLogP-0.73
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(2R)-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-hydroxyacetamide
CID 10641578
(1S)-1-[(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]prop-2-yn-1-ol
CID 10496708
(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
(1R)-1-[(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]butan-1-ol
CID 101333361
1-[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-chloro-2-hydroxyethanone
CID 54214244
4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 3308564
(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
[(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)-N-(2-fluoroethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10713923
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1cnc3c(N)ncnc31)O[C@@H]2[C@H](O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is IUCFFHJCDZLYLH-HRYDXZTJSA-N. The full InChI is InChI=1S/C14H17N5O6/c1-14(2)24-8-7(6(20)13(21)22)23-12(9(8)25-14)19-4-18-5-10(15)16-3-17-11(5)19/h3-4,6-9,12,20H,1-2H3,(H,21,22)(H2,15,16,17)/t6-,7+,8+,9+,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 351.32 g/mol, XLogP of -0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97305094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).