[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C24H28ClN5O4 — CID 169057814

IUPAC[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N3CCCC(c4ccccc4)C3)nc(Cl)nc21
InChIInChI=1S/C24H28ClN5O4/c1-24(2)33-18-16(12-31)32-22(19(18)34-24)30-13-26-17-20(27-23(25)28-21(17)30)29-10-6-9-15(11-29)14-7-4-3-5-8-14/h3-5,7-8,13,15-16,18-19,22,31H,6,9-12H2,1-2H3/t15?,16-,18+,19?,22-/m1/s1
InChIKeySPEDNAYLNNIERP-XBDBOCRISA-N
MW485.97 g/mol
LogP3.27
Rot. Bonds4

About [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 169057814) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID169057814
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC Name[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N3CCCC(c4ccccc4)C3)nc(Cl)nc21
InChIInChI=1S/C24H28ClN5O4/c1-24(2)33-18-16(12-31)32-22(19(18)34-24)30-13-26-17-20(27-23(25)28-21(17)30)29-10-6-9-15(11-29)14-7-4-3-5-8-14/h3-5,7-8,13,15-16,18-19,22,31H,6,9-12H2,1-2H3/t15?,16-,18+,19?,22-/m1/s1
InChIKeySPEDNAYLNNIERP-XBDBOCRISA-N
XLogP3.27
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(4R,6R,6aS)-4-[2-chloro-6-(4-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057756
[(3aS,4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,1'-cyclobutane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057819
[(4R,6R)-4-(2-chloro-6-spiro[2H-indole-3,4'-oxane]-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 174010503
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
[(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
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol;9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine
CID 162195641
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
[2,2-dimethyl-4-[6-(2-phenylphenyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 154713285
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652
2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163377818
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 169057814) is [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N3CCCC(c4ccccc4)C3)nc(Cl)nc21.
What is the InChIKey of [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is SPEDNAYLNNIERP-XBDBOCRISA-N. The full InChI is InChI=1S/C24H28ClN5O4/c1-24(2)33-18-16(12-31)32-22(19(18)34-24)30-13-26-17-20(27-23(25)28-21(17)30)29-10-6-9-15(11-29)14-7-4-3-5-8-14/h3-5,7-8,13,15-16,18-19,22,31H,6,9-12H2,1-2H3/t15?,16-,18+,19?,22-/m1/s1.
What are the key properties of [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 485.97 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,6aS)-4-[2-chloro-6-(3-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 169057814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).