9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one

C35H48N6O7Si2 — CID 136908517

IUPAC9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(Nc4cc5c(cc4[N+](=O)[O-])C(O)c4ccccc4-5)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H48N6O7Si2/c1-34(2,3)49(7,8)46-18-27-26(48-50(9,10)35(4,5)6)17-28(47-27)40-19-36-29-31(40)38-33(39-32(29)43)37-24-15-22-20-13-11-12-14-21(20)30(42)23(22)16-25(24)41(44)45/h11-16,19,26-28,30,42H,17-18H2,1-10H3,(H2,37,38,39,43)/t26-,27+,28+,30?/m0/s1
InChIKeySBSCLDDDMKYPJL-MDOGIFPYSA-N
MW720.98 g/mol
LogP7.53
Rot. Bonds9

About 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one

9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one (PubChem CID 136908517) has the molecular formula C35H48N6O7Si2 and a molecular weight of 720.98 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one
PubChem CID136908517
Molecular FormulaC35H48N6O7Si2
Molecular Weight720.98 g/mol
Exact Mass720.31
IUPAC Name9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(Nc4cc5c(cc4[N+](=O)[O-])C(O)c4ccccc4-5)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H48N6O7Si2/c1-34(2,3)49(7,8)46-18-27-26(48-50(9,10)35(4,5)6)17-28(47-27)40-19-36-29-31(40)38-33(39-32(29)43)37-24-15-22-20-13-11-12-14-21(20)30(42)23(22)16-25(24)41(44)45/h11-16,19,26-28,30,42H,17-18H2,1-10H3,(H2,37,38,39,43)/t26-,27+,28+,30?/m0/s1
InChIKeySBSCLDDDMKYPJL-MDOGIFPYSA-N
XLogP7.53
TPSA166.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.98
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-9H-fluoren-3-yl)amino]-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135516573
N'-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 152500748
9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[2-nitro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-6-phenylmethoxypurin-2-amine
CID 153436054
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 11114928
N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136810715
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-hydroxypurin-6-one
CID 102507017
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136914028
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 135897802
[2-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl] acetate
CID 71817733
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate
CID 162087758
N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153444225
2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135491703

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one (CID 136908517) is 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(Nc4cc5c(cc4[N+](=O)[O-])C(O)c4ccccc4-5)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one?
The InChIKey is SBSCLDDDMKYPJL-MDOGIFPYSA-N. The full InChI is InChI=1S/C35H48N6O7Si2/c1-34(2,3)49(7,8)46-18-27-26(48-50(9,10)35(4,5)6)17-28(47-27)40-19-36-29-31(40)38-33(39-32(29)43)37-24-15-22-20-13-11-12-14-21(20)30(42)23(22)16-25(24)41(44)45/h11-16,19,26-28,30,42H,17-18H2,1-10H3,(H2,37,38,39,43)/t26-,27+,28+,30?/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one?
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one has a molecular weight of 720.98 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-[(9-hydroxy-2-nitro-9H-fluoren-3-yl)amino]-1H-purin-6-one is sourced from PubChem (CID 136908517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).