[(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol

C30H37N7O4 — CID 143334721

IUPAC[(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol
SMILESCCCC1(C)C[C@H]2[C@@H](O1)[C@H](n1cnc3c(NC4CCOC4)nc(-n4cc(-c5ccc(C)cc5)cn4)nc31)O[C@@H]2CO
InChIInChI=1S/C30H37N7O4/c1-4-10-30(3)12-22-23(15-38)40-28(25(22)41-30)36-17-31-24-26(33-21-9-11-39-16-21)34-29(35-27(24)36)37-14-20(13-32-37)19-7-5-18(2)6-8-19/h5-8,13-14,17,21-23,25,28,38H,4,9-12,15-16H2,1-3H3,(H,33,34,35)/t21?,22-,23-,25-,28-,30?/m1/s1
InChIKeyFIZDOHKVPJAVFN-UMDBNCDTSA-N
MW559.67 g/mol
LogP4.04
Rot. Bonds8

About [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol

[(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol (PubChem CID 143334721) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol
PubChem CID143334721
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC Name[(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol
SMILESCCCC1(C)C[C@H]2[C@@H](O1)[C@H](n1cnc3c(NC4CCOC4)nc(-n4cc(-c5ccc(C)cc5)cn4)nc31)O[C@@H]2CO
InChIInChI=1S/C30H37N7O4/c1-4-10-30(3)12-22-23(15-38)40-28(25(22)41-30)36-17-31-24-26(33-21-9-11-39-16-21)34-29(35-27(24)36)37-14-20(13-32-37)19-7-5-18(2)6-8-19/h5-8,13-14,17,21-23,25,28,38H,4,9-12,15-16H2,1-3H3,(H,33,34,35)/t21?,22-,23-,25-,28-,30?/m1/s1
InChIKeyFIZDOHKVPJAVFN-UMDBNCDTSA-N
XLogP4.04
TPSA121.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol with MolForge

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Related Compounds

6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
CID 68850734
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide
CID 91297534
[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl] N-[(4-fluorophenyl)methyl]carbamate
CID 68851577
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(4-methoxyphenyl)pyrazol-1-yl]-6-(propylamino)purin-9-yl]oxolane-3,4-diol
CID 10116745
1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]triazole-4-carboxylic acid
CID 69324896
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
ethyl 3-[1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]prop-2-enoate
CID 91219451
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
(3aR,4R,6S,6aR)-2,2-dimethyl-4-[2-[4-(4-methylphenyl)triazol-4-yl]-6-(oxolan-3-ylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 69195028
N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide
CID 87600092
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 11978420

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol?
The IUPAC name of [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol (CID 143334721) is [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol?
The canonical SMILES for [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol is CCCC1(C)C[C@H]2[C@@H](O1)[C@H](n1cnc3c(NC4CCOC4)nc(-n4cc(-c5ccc(C)cc5)cn4)nc31)O[C@@H]2CO.
What is the InChIKey of [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol?
The InChIKey is FIZDOHKVPJAVFN-UMDBNCDTSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-4-10-30(3)12-22-23(15-38)40-28(25(22)41-30)36-17-31-24-26(33-21-9-11-39-16-21)34-29(35-27(24)36)37-14-20(13-32-37)19-7-5-18(2)6-8-19/h5-8,13-14,17,21-23,25,28,38H,4,9-12,15-16H2,1-3H3,(H,33,34,35)/t21?,22-,23-,25-,28-,30?/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol?
[(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol has a molecular weight of 559.67 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-2-methyl-6-[2-[4-(4-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-ylamino)purin-9-yl]-2-propyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methanol is sourced from PubChem (CID 143334721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).