tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate

C16H24N6O7 — CID 170902245

About tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate

tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate (PubChem CID 170902245) has the molecular formula C16H24N6O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate
• PubChem CID: 170902245
• Molecular Formula: C16H24N6O7
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.17
• IUPAC Name: tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H24N6O7/c1-16(2,3)29-15(27)18-4-7-19-8-11(20-14(17)21-12(8)26)22(7)13-10(25)9(24)6(5-23)28-13/h6,9-10,13,23-25H,4-5H2,1-3H3,(H,18,27)(H3,17,20,21,26)/t6-,9-,10-,13-/m0/s1
• InChIKey: XMBZFGOJQQXHRI-VHMYRRENSA-N
• XLogP: -1.66
• TPSA: 197.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate (CID 170902245) is tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate?

The InChIKey is XMBZFGOJQQXHRI-VHMYRRENSA-N. The full InChI is InChI=1S/C16H24N6O7/c1-16(2,3)29-15(27)18-4-7-19-8-11(20-14(17)21-12(8)26)22(7)13-10(25)9(24)6(5-23)28-13/h6,9-10,13,23-25H,4-5H2,1-3H3,(H,18,27)(H3,17,20,21,26)/t6-,9-,10-,13-/m0/s1.

What are the key properties of tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate?

tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate has a molecular weight of 412.40 g/mol, XLogP of -1.66, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate is sourced from PubChem (CID 170902245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).