7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide

C18H23N5O5 — CID 10340279

IUPAC7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CCOC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H23N5O5/c1-4-5-25-7-10-12-13(28-18(2,3)27-12)17(26-10)23-6-9(15(20)24)11-14(19)21-8-22-16(11)23/h4,6,8,10,12-13,17H,1,5,7H2,2-3H3,(H2,20,24)(H2,19,21,22)/t10-,12-,13-,17-/m1/s1
InChIKeyQSYRYBRKRCDMMV-CNEMSGBDSA-N
MW389.41 g/mol
LogP0.73
Rot. Bonds6

About 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide

7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 10340279) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID10340279
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CCOC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H23N5O5/c1-4-5-25-7-10-12-13(28-18(2,3)27-12)17(26-10)23-6-9(15(20)24)11-14(19)21-8-22-16(11)23/h4,6,8,10,12-13,17H,1,5,7H2,2-3H3,(H2,20,24)(H2,19,21,22)/t10-,12-,13-,17-/m1/s1
InChIKeyQSYRYBRKRCDMMV-CNEMSGBDSA-N
XLogP0.73
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
(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
[(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 134501280
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119
[(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 N-[(E)-benzylideneamino]carbamate
CID 10527663
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
methyl 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 153295389
(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
(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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 10340279) is 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide is C=CCOC[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is QSYRYBRKRCDMMV-CNEMSGBDSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-4-5-25-7-10-12-13(28-18(2,3)27-12)17(26-10)23-6-9(15(20)24)11-14(19)21-8-22-16(11)23/h4,6,8,10,12-13,17H,1,5,7H2,2-3H3,(H2,20,24)(H2,19,21,22)/t10-,12-,13-,17-/m1/s1.
What are the key properties of 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide?
7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 10340279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).