(3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid

C18H20N6O5 — CID 163256872

IUPAC(3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
SMILESCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)O)[C@H]4OC(C)(C)O[C@H]43)c3ncnc(N)c23)n1
InChIInChI=1S/C18H20N6O5/c1-18(2)28-11-12(29-18)16(27-13(11)17(25)26)24-6-8(9-4-5-23(3)22-9)10-14(19)20-7-21-15(10)24/h4-7,11-13,16H,1-3H3,(H,25,26)(H2,19,20,21)/t11-,12+,13-,16+/m0/s1
InChIKeyXTRBYHHIRLNPTG-RSUWNVLCSA-N
MW400.40 g/mol
LogP0.92
Rot. Bonds3

About (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid

(3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid (PubChem CID 163256872) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
PubChem CID163256872
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name(3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
SMILESCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)O)[C@H]4OC(C)(C)O[C@H]43)c3ncnc(N)c23)n1
InChIInChI=1S/C18H20N6O5/c1-18(2)28-11-12(29-18)16(27-13(11)17(25)26)24-6-8(9-4-5-23(3)22-9)10-14(19)20-7-21-15(10)24/h4-7,11-13,16H,1-3H3,(H,25,26)(H2,19,20,21)/t11-,12+,13-,16+/m0/s1
InChIKeyXTRBYHHIRLNPTG-RSUWNVLCSA-N
XLogP0.92
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid with MolForge

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Related Compounds

(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
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide
CID 170777233
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide
CID 167006843
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(2-propan-2-yloxyethyl)oxolane-2-carboxamide
CID 163256843
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(3-methyl-2-pyridinyl)oxolane-2-carboxamide
CID 163256832
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide
CID 167007004
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
(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
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(2-naphthalen-2-ylethyl)oxolane-2-carboxamide
CID 163256671

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The IUPAC name of (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid (CID 163256872) is (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid.
What is the SMILES notation for (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The canonical SMILES for (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)O)[C@H]4OC(C)(C)O[C@H]43)c3ncnc(N)c23)n1.
What is the InChIKey of (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
The InChIKey is XTRBYHHIRLNPTG-RSUWNVLCSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-18(2)28-11-12(29-18)16(27-13(11)17(25)26)24-6-8(9-4-5-23(3)22-9)10-14(19)20-7-21-15(10)24/h4-7,11-13,16H,1-3H3,(H,25,26)(H2,19,20,21)/t11-,12+,13-,16+/m0/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid?
(3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid is sourced from PubChem (CID 163256872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).