(3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol

C18H31N5O3Si — CID 66574369

IUPAC(3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol
SMILESCC(C)(C)[Si](C)(C)OCCC[C@@H]1OC[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C18H31N5O3Si/c1-18(2,3)27(4,5)26-8-6-7-13-15(12(24)9-25-13)23-11-22-14-16(19)20-10-21-17(14)23/h10-13,15,24H,6-9H2,1-5H3,(H2,19,20,21)/t12-,13+,15+/m1/s1
InChIKeySQCPAIFIBCAXLU-IPYPFGDCSA-N
MW393.56 g/mol
LogP2.51
Rot. Bonds6

About (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol

(3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol (PubChem CID 66574369) has the molecular formula C18H31N5O3Si and a molecular weight of 393.56 g/mol. Its IUPAC name is (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol
PubChem CID66574369
Molecular FormulaC18H31N5O3Si
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Name(3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol
SMILESCC(C)(C)[Si](C)(C)OCCC[C@@H]1OC[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C18H31N5O3Si/c1-18(2,3)27(4,5)26-8-6-7-13-15(12(24)9-25-13)23-11-22-14-16(19)20-10-21-17(14)23/h10-13,15,24H,6-9H2,1-5H3,(H2,19,20,21)/t12-,13+,15+/m1/s1
InChIKeySQCPAIFIBCAXLU-IPYPFGDCSA-N
XLogP2.51
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-ol
CID 146020120
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione
CID 101216859
(2S,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxan-3-ol
CID 10611714
(2R,3R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 11425245
O-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanylcarbothioyloxyoxolan-3-yl] methylsulfanylmethanethioate
CID 11284410
9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrofuran-2-yl]purin-6-amine
CID 11533052
9-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]purin-6-amine
CID 58657723
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 10660443

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol?
The IUPAC name of (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol (CID 66574369) is (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol.
What is the SMILES notation for (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol?
The canonical SMILES for (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol is CC(C)(C)[Si](C)(C)OCCC[C@@H]1OC[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol?
The InChIKey is SQCPAIFIBCAXLU-IPYPFGDCSA-N. The full InChI is InChI=1S/C18H31N5O3Si/c1-18(2,3)27(4,5)26-8-6-7-13-15(12(24)9-25-13)23-11-22-14-16(19)20-10-21-17(14)23/h10-13,15,24H,6-9H2,1-5H3,(H2,19,20,21)/t12-,13+,15+/m1/s1.
What are the key properties of (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol?
(3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol has a molecular weight of 393.56 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-(6-aminopurin-9-yl)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-3-ol is sourced from PubChem (CID 66574369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).