(2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol

C20H29ClN4O3Si — CID 174151257

IUPAC(2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol
SMILESCC(C)(C)[Si](C)(C)OC1C=CCC2C1C(O)[C@@H](O)[C@@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C20H29ClN4O3Si/c1-20(2,3)29(4,5)28-12-8-6-7-11-13(12)16(26)17(27)15(11)25-10-24-14-18(21)22-9-23-19(14)25/h6,8-13,15-17,26-27H,7H2,1-5H3/t11?,12?,13?,15-,16?,17+/m1/s1
InChIKeyCBJBLDWPGQQGAZ-LXOKCKPSSA-N
MW437.02 g/mol
LogP3.34
Rot. Bonds3

About (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol

(2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol (PubChem CID 174151257) has the molecular formula C20H29ClN4O3Si and a molecular weight of 437.02 g/mol. Its IUPAC name is (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol
PubChem CID174151257
Molecular FormulaC20H29ClN4O3Si
Molecular Weight437.02 g/mol
Exact Mass436.17
IUPAC Name(2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol
SMILESCC(C)(C)[Si](C)(C)OC1C=CCC2C1C(O)[C@@H](O)[C@@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C20H29ClN4O3Si/c1-20(2,3)29(4,5)28-12-8-6-7-11-13(12)16(26)17(27)15(11)25-10-24-14-18(21)22-9-23-19(14)25/h6,8-13,15-17,26-27H,7H2,1-5H3/t11?,12?,13?,15-,16?,17+/m1/s1
InChIKeyCBJBLDWPGQQGAZ-LXOKCKPSSA-N
XLogP3.34
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.02
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(6-chloropurin-9-yl)cyclopentane-1,2-diol
CID 10738837
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate
CID 10529382
[(1R,3R,3aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloropurin-9-yl)-3-methoxy-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 174151408
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
4-(6-chloropurin-9-yl)cyclopent-2-en-1-ol
CID 10999010
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
6-chloro-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purine
CID 10757082
6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol
CID 25123037
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol?
The IUPAC name of (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol (CID 174151257) is (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol.
What is the SMILES notation for (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol?
The canonical SMILES for (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol is CC(C)(C)[Si](C)(C)OC1C=CCC2C1C(O)[C@@H](O)[C@@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol?
The InChIKey is CBJBLDWPGQQGAZ-LXOKCKPSSA-N. The full InChI is InChI=1S/C20H29ClN4O3Si/c1-20(2,3)29(4,5)28-12-8-6-7-11-13(12)16(26)17(27)15(11)25-10-24-14-18(21)22-9-23-19(14)25/h6,8-13,15-17,26-27H,7H2,1-5H3/t11?,12?,13?,15-,16?,17+/m1/s1.
What are the key properties of (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol?
(2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol has a molecular weight of 437.02 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol is sourced from PubChem (CID 174151257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).