2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one

C18H29N5O5Si2 — CID 137329030

IUPAC2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one
SMILESCC(C)(C)[SiH]1OC2[SiH](C(C)(C)C)[C@@]23O[C@@H](n2cnc4c(=O)[nH]c(N)nc42)[C@H](O)[C@@H]3O1
InChIInChI=1S/C18H29N5O5Si2/c1-16(2,3)29-14-18(29)10(27-30(28-14)17(4,5)6)9(24)13(26-18)23-7-20-8-11(23)21-15(19)22-12(8)25/h7,9-10,13-14,24,29-30H,1-6H3,(H3,19,21,22,25)/t9-,10+,13-,14?,18-,29?,30?/m1/s1
InChIKeyNDOSLDUPYUGAEE-XRIZFVPMSA-N
MW451.63 g/mol
LogP0.25
Rot. Bonds1

About 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one

2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one (PubChem CID 137329030) has the molecular formula C18H29N5O5Si2 and a molecular weight of 451.63 g/mol. Its IUPAC name is 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one
PubChem CID137329030
Molecular FormulaC18H29N5O5Si2
Molecular Weight451.63 g/mol
Exact Mass451.17
IUPAC Name2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one
SMILESCC(C)(C)[SiH]1OC2[SiH](C(C)(C)C)[C@@]23O[C@@H](n2cnc4c(=O)[nH]c(N)nc42)[C@H](O)[C@@H]3O1
InChIInChI=1S/C18H29N5O5Si2/c1-16(2,3)29-14-18(29)10(27-30(28-14)17(4,5)6)9(24)13(26-18)23-7-20-8-11(23)21-15(19)22-12(8)25/h7,9-10,13-14,24,29-30H,1-6H3,(H3,19,21,22,25)/t9-,10+,13-,14?,18-,29?,30?/m1/s1
InChIKeyNDOSLDUPYUGAEE-XRIZFVPMSA-N
XLogP0.25
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,4R,5R)-5-(hydrazinylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136663933
2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one
CID 140578438
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one (CID 137329030) is 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one is CC(C)(C)[SiH]1OC2[SiH](C(C)(C)C)[C@@]23O[C@@H](n2cnc4c(=O)[nH]c(N)nc42)[C@H](O)[C@@H]3O1.
What is the InChIKey of 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one?
The InChIKey is NDOSLDUPYUGAEE-XRIZFVPMSA-N. The full InChI is InChI=1S/C18H29N5O5Si2/c1-16(2,3)29-14-18(29)10(27-30(28-14)17(4,5)6)9(24)13(26-18)23-7-20-8-11(23)21-15(19)22-12(8)25/h7,9-10,13-14,24,29-30H,1-6H3,(H3,19,21,22,25)/t9-,10+,13-,14?,18-,29?,30?/m1/s1.
What are the key properties of 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one?
2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one has a molecular weight of 451.63 g/mol, XLogP of 0.25, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one is sourced from PubChem (CID 137329030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).