[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol

C18H29N5O4Si — CID 131743847

IUPAC[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC1CC(n2ccc3c(N)ncnc32)OC1(C=NO)CO
InChIInChI=1S/C18H29N5O4Si/c1-17(2,3)28(4,5)27-13-8-14(26-18(13,10-24)9-22-25)23-7-6-12-15(19)20-11-21-16(12)23/h6-7,9,11,13-14,24-25H,8,10H2,1-5H3,(H2,19,20,21)
InChIKeyAJAVOKWBSYTUHC-UHFFFAOYSA-N
MW407.55 g/mol
LogP2.51
Rot. Bonds5

About [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol

[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol (PubChem CID 131743847) has the molecular formula C18H29N5O4Si and a molecular weight of 407.55 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol
PubChem CID131743847
Molecular FormulaC18H29N5O4Si
Molecular Weight407.55 g/mol
Exact Mass407.20
IUPAC Name[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC1CC(n2ccc3c(N)ncnc32)OC1(C=NO)CO
InChIInChI=1S/C18H29N5O4Si/c1-17(2,3)28(4,5)27-13-8-14(26-18(13,10-24)9-22-25)23-7-6-12-15(19)20-11-21-16(12)23/h6-7,9,11,13-14,24-25H,8,10H2,1-5H3,(H2,19,20,21)
InChIKeyAJAVOKWBSYTUHC-UHFFFAOYSA-N
XLogP2.51
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol?
The IUPAC name of [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol (CID 131743847) is [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol.
What is the SMILES notation for [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol?
The canonical SMILES for [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol is CC(C)(C)[Si](C)(C)OC1CC(n2ccc3c(N)ncnc32)OC1(C=NO)CO.
What is the InChIKey of [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol?
The InChIKey is AJAVOKWBSYTUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4Si/c1-17(2,3)28(4,5)27-13-8-14(26-18(13,10-24)9-22-25)23-7-6-12-15(19)20-11-21-16(12)23/h6-7,9,11,13-14,24-25H,8,10H2,1-5H3,(H2,19,20,21).
What are the key properties of [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol?
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol has a molecular weight of 407.55 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol is sourced from PubChem (CID 131743847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).