tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C18H27N5O5 — CID 68828366

IUPACtert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCN(C)c1ncnc2c(C3C(O)C(O)C(CO)N3C(=O)OC(C)(C)C)c[nH]c12
InChIInChI=1S/C18H27N5O5/c1-18(2,3)28-17(27)23-10(7-24)14(25)15(26)13(23)9-6-19-12-11(9)20-8-21-16(12)22(4)5/h6,8,10,13-15,19,24-26H,7H2,1-5H3
InChIKeyJMLGNYPWEHGPMQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.40
Rot. Bonds3

About tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 68828366) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID68828366
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Nametert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCN(C)c1ncnc2c(C3C(O)C(O)C(CO)N3C(=O)OC(C)(C)C)c[nH]c12
InChIInChI=1S/C18H27N5O5/c1-18(2,3)28-17(27)23-10(7-24)14(25)15(26)13(23)9-6-19-12-11(9)20-8-21-16(12)22(4)5/h6,8,10,13-15,19,24-26H,7H2,1-5H3
InChIKeyJMLGNYPWEHGPMQ-UHFFFAOYSA-N
XLogP0.40
TPSA135.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 68828366) is tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CN(C)c1ncnc2c(C3C(O)C(O)C(CO)N3C(=O)OC(C)(C)C)c[nH]c12.
What is the InChIKey of tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is JMLGNYPWEHGPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-18(2,3)28-17(27)23-10(7-24)14(25)15(26)13(23)9-6-19-12-11(9)20-8-21-16(12)22(4)5/h6,8,10,13-15,19,24-26H,7H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(dimethylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68828366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).