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

C17H25N5O6 — CID 87590250

IUPACtert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate
SMILESCONc1ncnc2c(C3C(C(=O)OC(C)(C)C)C(O)C(CO)N3O)c[nH]c12
InChIInChI=1S/C17H25N5O6/c1-17(2,3)28-16(25)10-13(22(26)9(6-23)14(10)24)8-5-18-12-11(8)19-7-20-15(12)21-27-4/h5,7,9-10,13-14,18,23-24,26H,6H2,1-4H3,(H,19,20,21)
InChIKeyVPFOUFSXRDDXNH-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.36
Rot. Bonds5

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

tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate (PubChem CID 87590250) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate
PubChem CID87590250
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate
SMILESCONc1ncnc2c(C3C(C(=O)OC(C)(C)C)C(O)C(CO)N3O)c[nH]c12
InChIInChI=1S/C17H25N5O6/c1-17(2,3)28-16(25)10-13(22(26)9(6-23)14(10)24)8-5-18-12-11(8)19-7-20-15(12)21-27-4/h5,7,9-10,13-14,18,23-24,26H,6H2,1-4H3,(H,19,20,21)
InChIKeyVPFOUFSXRDDXNH-UHFFFAOYSA-N
XLogP0.36
TPSA153.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate (CID 87590250) is tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate is CONc1ncnc2c(C3C(C(=O)OC(C)(C)C)C(O)C(CO)N3O)c[nH]c12.
What is the InChIKey of tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate?
The InChIKey is VPFOUFSXRDDXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-17(2,3)28-16(25)10-13(22(26)9(6-23)14(10)24)8-5-18-12-11(8)19-7-20-15(12)21-27-4/h5,7,9-10,13-14,18,23-24,26H,6H2,1-4H3,(H,19,20,21).
What are the key properties of tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate?
tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-dihydroxy-5-(hydroxymethyl)-2-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 87590250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).