N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C29H45N5O5Si2 — CID 18639236

IUPACN-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@]1(O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H45N5O5Si2/c1-26(2,3)40(7,8)28(37)20(16-35)39-25(29(28,38)41(9,10)27(4,5)6)34-18-32-21-22(30-17-31-23(21)34)33-24(36)19-14-12-11-13-15-19/h11-15,17-18,20,25,35,37-38H,16H2,1-10H3,(H,30,31,33,36)/t20-,25-,28+,29-/m1/s1
InChIKeyRPJHPXBVKTVPPS-OVTPQEIBSA-N
MW599.88 g/mol
LogP4.53
Rot. Bonds6

About N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 18639236) has the molecular formula C29H45N5O5Si2 and a molecular weight of 599.88 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID18639236
Molecular FormulaC29H45N5O5Si2
Molecular Weight599.88 g/mol
Exact Mass599.30
IUPAC NameN-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@]1(O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H45N5O5Si2/c1-26(2,3)40(7,8)28(37)20(16-35)39-25(29(28,38)41(9,10)27(4,5)6)34-18-32-21-22(30-17-31-23(21)34)33-24(36)19-14-12-11-13-15-19/h11-15,17-18,20,25,35,37-38H,16H2,1-10H3,(H,30,31,33,36)/t20-,25-,28+,29-/m1/s1
InChIKeyRPJHPXBVKTVPPS-OVTPQEIBSA-N
XLogP4.53
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.88
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 18639236) is N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is CC(C)(C)[Si](C)(C)[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@]1(O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is RPJHPXBVKTVPPS-OVTPQEIBSA-N. The full InChI is InChI=1S/C29H45N5O5Si2/c1-26(2,3)40(7,8)28(37)20(16-35)39-25(29(28,38)41(9,10)27(4,5)6)34-18-32-21-22(30-17-31-23(21)34)33-24(36)19-14-12-11-13-15-19/h11-15,17-18,20,25,35,37-38H,16H2,1-10H3,(H,30,31,33,36)/t20-,25-,28+,29-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 599.88 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-3,4-bis[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 18639236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).